data_dpa_piatt _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 9,10-Diphenylanthracene _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H18' _chemical_formula_weight 330.40 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.216(2) _cell_length_b 21.111(5) _cell_length_c 10.041(2) _cell_angle_alpha 90.00 _cell_angle_beta 111.404(4) _cell_angle_gamma 90.00 _cell_volume 1818.8(7) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 1.92 _exptl_crystal_size_mid 0.76 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.207 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 696 _exptl_absorpt_coefficient_mu 0.068 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_correction_T_min 0.620 _exptl_absorpt_correction_T_max 0.746 _exptl_absorpt_process_details 'SADABS (Bruker, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX II' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 25950 _diffrn_reflns_av_R_equivalents 0.0453 _diffrn_reflns_av_sigmaI/netI 0.0343 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 1.93 _diffrn_reflns_theta_max 29.66 _reflns_number_total 5103 _reflns_number_gt 3233 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SIR2011 (Giacovazzo et al. 2011)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0708P)^2^+0.0630P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5103 _refine_ls_number_parameters 307 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0857 _refine_ls_R_factor_gt 0.0533 _refine_ls_wR_factor_ref 0.1516 _refine_ls_wR_factor_gt 0.1367 _refine_ls_goodness_of_fit_ref 1.077 _refine_ls_restrained_S_all 1.077 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.10752(14) 0.08976(5) 0.75186(12) 0.0474(3) Uani 1 1 d . . . C2 C -0.04333(14) 0.20853(5) 0.67608(13) 0.0486(3) Uani 1 1 d . . . C3 C -0.05580(14) 0.09337(5) 0.71228(13) 0.0478(3) Uani 1 1 d . . . C4 C -0.13134(14) 0.15241(6) 0.67730(13) 0.0492(3) Uani 1 1 d . . . C5 C 0.11826(14) 0.20448(5) 0.70742(13) 0.0471(3) Uani 1 1 d . . . C6 C 0.19541(13) 0.14600(5) 0.75064(12) 0.0474(3) Uani 1 1 d . . . C7 C 0.20718(14) 0.26071(6) 0.68711(13) 0.0498(3) Uani 1 1 d . . . C8 C -0.14920(14) 0.03440(6) 0.70394(14) 0.0516(3) Uani 1 1 d . . . C9 C 0.18985(16) 0.03125(6) 0.79118(15) 0.0563(3) Uani 1 1 d . . . C10 C -0.29633(16) 0.15858(7) 0.63965(16) 0.0627(4) Uani 1 1 d . . . C11 C 0.34684(17) 0.02813(7) 0.83052(17) 0.0656(4) Uani 1 1 d . . . C12 C 0.36131(15) 0.14020(7) 0.79499(15) 0.0582(3) Uani 1 1 d . . . C13 C -0.12485(16) 0.26770(7) 0.64038(15) 0.0603(3) Uani 1 1 d . . . C14 C 0.43386(17) 0.08366(7) 0.83453(17) 0.0677(4) Uani 1 1 d . . . C15 C 0.22078(16) 0.27050(7) 0.55622(16) 0.0608(3) Uani 1 1 d . . . C16 C -0.17993(16) 0.01153(6) 0.81944(16) 0.0585(3) Uani 1 1 d . . . C17 C -0.36780(18) 0.21566(8) 0.60758(19) 0.0748(4) Uani 1 1 d . . . C18 C -0.28088(18) 0.27103(8) 0.60795(19) 0.0740(4) Uani 1 1 d . . . C19 C -0.26945(18) -0.04271(7) 0.80797(19) 0.0698(4) Uani 1 1 d . . . C20 C 0.30886(19) 0.32078(8) 0.5372(2) 0.0729(4) Uani 1 1 d . . . C21 C 0.2797(2) 0.30271(7) 0.79674(18) 0.0748(4) Uani 1 1 d . . . C22 C 0.38421(18) 0.36079(7) 0.6483(2) 0.0754(5) Uani 1 1 d . . . C23 C -0.2080(2) 0.00089(8) 0.57709(18) 0.0858(5) Uani 1 1 d . . . C24 C -0.3278(2) -0.07449(8) 0.6817(2) 0.0812(5) Uani 1 1 d . . . C25 C 0.3693(2) 0.35225(8) 0.7772(2) 0.0855(5) Uani 1 1 d . . . C26 C -0.2967(3) -0.05305(9) 0.5663(2) 0.1021(7) Uani 1 1 d . . . H1 H 0.1283(16) -0.0067(7) 0.7884(14) 0.064(4) Uiso 1 1 d . . . H2 H 0.1694(17) 0.2406(7) 0.4795(16) 0.073(4) Uiso 1 1 d . . . H3 H -0.1328(17) 0.0340(7) 0.9135(18) 0.075(4) Uiso 1 1 d . . . H4 H 0.548(2) 0.0805(8) 0.8651(18) 0.094(5) Uiso 1 1 d . . . H5 H -0.484(2) 0.2191(8) 0.5837(17) 0.089(5) Uiso 1 1 d . . . H6 H -0.0636(17) 0.3059(7) 0.6371(15) 0.072(4) Uiso 1 1 d . . . H7 H 0.4214(17) 0.1774(7) 0.7929(15) 0.069(4) Uiso 1 1 d . . . H8 H -0.3544(19) 0.1231(8) 0.6436(17) 0.083(5) Uiso 1 1 d . . . H9 H 0.3961(19) -0.0121(8) 0.8570(17) 0.085(5) Uiso 1 1 d . . . H10 H 0.321(2) 0.3258(8) 0.4470(19) 0.095(5) Uiso 1 1 d . . . H11 H -0.334(2) 0.3123(8) 0.5824(18) 0.093(5) Uiso 1 1 d . . . H12 H 0.451(2) 0.3957(9) 0.6355(19) 0.100(5) Uiso 1 1 d . . . H13 H -0.181(2) 0.0154(9) 0.494(2) 0.113(6) Uiso 1 1 d . . . H14 H 0.424(2) 0.3814(9) 0.863(2) 0.107(6) Uiso 1 1 d . . . H15 H -0.393(2) -0.1116(9) 0.6741(18) 0.095(5) Uiso 1 1 d . . . H16 H -0.292(2) -0.0574(8) 0.8907(19) 0.092(5) Uiso 1 1 d . . . H17 H 0.266(2) 0.2981(8) 0.889(2) 0.094(5) Uiso 1 1 d . . . H18 H -0.338(2) -0.0745(10) 0.476(2) 0.112(6) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0505(7) 0.0430(6) 0.0483(6) -0.0009(5) 0.0173(5) -0.0001(5) C2 0.0510(7) 0.0435(6) 0.0532(7) -0.0024(5) 0.0213(5) 0.0003(5) C3 0.0499(7) 0.0444(6) 0.0499(6) -0.0010(5) 0.0192(5) -0.0032(5) C4 0.0488(7) 0.0480(7) 0.0532(7) -0.0012(5) 0.0216(5) -0.0007(5) C5 0.0496(7) 0.0431(6) 0.0490(6) -0.0028(5) 0.0185(5) -0.0021(5) C6 0.0473(6) 0.0439(6) 0.0502(6) -0.0010(5) 0.0169(5) -0.0006(5) C7 0.0459(6) 0.0428(6) 0.0593(7) 0.0047(5) 0.0177(5) 0.0018(5) C8 0.0507(7) 0.0457(6) 0.0585(7) 0.0015(5) 0.0200(6) -0.0032(5) C9 0.0600(8) 0.0432(7) 0.0642(8) 0.0020(6) 0.0210(6) 0.0013(6) C10 0.0505(7) 0.0605(8) 0.0810(9) 0.0052(7) 0.0285(7) 0.0004(6) C11 0.0602(8) 0.0553(8) 0.0776(10) 0.0077(7) 0.0208(7) 0.0134(7) C12 0.0477(7) 0.0549(8) 0.0693(9) 0.0024(6) 0.0181(6) -0.0007(6) C13 0.0620(8) 0.0449(7) 0.0787(9) -0.0016(6) 0.0314(7) 0.0045(6) C14 0.0490(8) 0.0637(9) 0.0854(10) 0.0063(7) 0.0185(7) 0.0063(7) C15 0.0579(8) 0.0603(8) 0.0665(9) 0.0054(7) 0.0254(7) 0.0023(6) C16 0.0636(8) 0.0512(7) 0.0650(8) 0.0011(6) 0.0285(7) 0.0003(6) C17 0.0524(8) 0.0722(10) 0.1051(12) 0.0082(8) 0.0351(8) 0.0116(7) C18 0.0655(9) 0.0561(9) 0.1063(12) 0.0026(8) 0.0384(9) 0.0144(7) C19 0.0746(9) 0.0563(8) 0.0887(11) 0.0126(8) 0.0416(9) -0.0008(7) C20 0.0754(10) 0.0688(10) 0.0879(11) 0.0237(9) 0.0455(9) 0.0110(8) C21 0.0949(12) 0.0578(9) 0.0711(10) -0.0048(7) 0.0295(9) -0.0225(8) C22 0.0674(9) 0.0458(8) 0.1210(14) 0.0163(9) 0.0438(10) 0.0014(7) C23 0.1138(14) 0.0793(11) 0.0640(9) -0.0100(8) 0.0323(9) -0.0424(10) C24 0.0788(11) 0.0616(9) 0.0978(13) 0.0057(9) 0.0259(9) -0.0218(8) C25 0.0976(13) 0.0549(9) 0.1001(13) -0.0059(9) 0.0314(10) -0.0234(8) C26 0.1335(17) 0.0863(13) 0.0754(12) -0.0164(10) 0.0247(11) -0.0523(12) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C3 1.4116(17) . ? C1 C9 1.4279(17) . ? C1 C6 1.4398(16) . ? C2 C5 1.4079(17) . ? C2 C13 1.4342(17) . ? C2 C4 1.4384(16) . ? C3 C4 1.4081(16) . ? C3 C8 1.4984(16) . ? C4 C10 1.4326(18) . ? C5 C6 1.4117(16) . ? C5 C7 1.4980(16) . ? C6 C12 1.4332(17) . ? C7 C15 1.3805(18) . ? C7 C21 1.3813(19) . ? C8 C16 1.3776(18) . ? C8 C23 1.383(2) . ? C9 C11 1.355(2) . ? C10 C17 1.355(2) . ? C11 C14 1.413(2) . ? C12 C14 1.3549(19) . ? C13 C18 1.355(2) . ? C15 C20 1.391(2) . ? C16 C19 1.391(2) . ? C17 C18 1.416(2) . ? C19 C24 1.360(2) . ? C20 C22 1.370(2) . ? C21 C25 1.390(2) . ? C22 C25 1.362(2) . ? C23 C26 1.383(2) . ? C24 C26 1.368(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C3 C1 C9 121.93(11) . . ? C3 C1 C6 119.90(10) . . ? C9 C1 C6 118.16(11) . . ? C5 C2 C13 121.57(11) . . ? C5 C2 C4 120.12(10) . . ? C13 C2 C4 118.30(11) . . ? C4 C3 C1 119.82(10) . . ? C4 C3 C8 119.99(11) . . ? C1 C3 C8 120.18(10) . . ? C3 C4 C10 121.79(11) . . ? C3 C4 C2 120.15(11) . . ? C10 C4 C2 118.06(11) . . ? C2 C5 C6 119.65(10) . . ? C2 C5 C7 120.54(10) . . ? C6 C5 C7 119.71(10) . . ? C5 C6 C12 122.05(11) . . ? C5 C6 C1 120.13(11) . . ? C12 C6 C1 117.82(11) . . ? C15 C7 C21 118.48(13) . . ? C15 C7 C5 119.51(11) . . ? C21 C7 C5 121.99(12) . . ? C16 C8 C23 117.66(13) . . ? C16 C8 C3 122.31(12) . . ? C23 C8 C3 120.04(12) . . ? C11 C9 C1 121.72(12) . . ? C17 C10 C4 121.39(13) . . ? C9 C11 C14 120.17(13) . . ? C14 C12 C6 121.51(13) . . ? C18 C13 C2 121.21(13) . . ? C12 C14 C11 120.56(14) . . ? C7 C15 C20 120.36(15) . . ? C8 C16 C19 121.10(14) . . ? C10 C17 C18 120.54(14) . . ? C13 C18 C17 120.49(14) . . ? C24 C19 C16 120.25(15) . . ? C22 C20 C15 120.41(15) . . ? C7 C21 C25 120.68(16) . . ? C25 C22 C20 119.72(15) . . ? C26 C23 C8 121.02(16) . . ? C19 C24 C26 119.53(15) . . ? C22 C25 C21 120.29(17) . . ? C24 C26 C23 120.43(17) . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 29.66 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.160 _refine_diff_density_min -0.185 _refine_diff_density_rms 0.039