jb240121_1_1

Table 1 Crystal data and structure refinement for jb240121_1_1.
Identification code jb240121_1_1
Empirical formula C10H5BClF3KNO
Formula weight 297.51
Temperature/K 100.0(1)
Crystal system monoclinic
Space group P21/c
a/Å 18.2357(4)
b/Å 7.2075(2)
c/Å 8.4490(2)
α/° 90
β/° 90.372(2)
γ/° 90
Volume/Å3 1110.46(5)
Z 4
ρcalcg/cm3 1.780
μ/mm‑1 6.684
F(000) 592.0
Crystal size/mm3 0.156 × 0.136 × 0.04
Radiation Cu Kα (λ = 1.54184)
2Θ range for data collection/° 4.846 to 159.8
Index ranges -23 ≤ h ≤ 23, -9 ≤ k ≤ 9, -10 ≤ l ≤ 10
Reflections collected 26706
Independent reflections 2406 [Rint = 0.0698, Rsigma = 0.0282]
Data/restraints/parameters 2406/0/164
Goodness-of-fit on F2 1.198
Final R indexes [I>=2σ (I)] R1 = 0.0831, wR2 = 0.2455
Final R indexes [all data] R1 = 0.0875, wR2 = 0.2575
Largest diff. peak/hole / e Å-3 1.23/-1.26

 

Table 2 Fractional Atomic Coordinates (×104) and Equivalent Isotropic Displacement Parameters (Å2×103) for jb240121_1_1. Ueq is defined as 1/3 of of the trace of the orthogonalised UIJ tensor.
AtomxyzU(eq)
K15665.1(7)12675.0(15)2858.6(16)22.1(4)
Cl19662.8(8)3378(2)2894(2)37.4(5)
F16217(2)9664(5)4234(5)32.4(9)
F25878(2)8894(5)6746(4)30.5(8)
F35210.6(19)7860(5)4649(5)27.4(8)
O16132(2)4864(6)5559(5)24.5(9)
N17197(3)3382(7)3475(6)24.4(11)
C16416(3)6341(8)5153(7)20.7(11)
C27226(3)6372(8)4770(7)21.6(11)
C37627(3)7898(8)5238(8)24.3(12)
C48398(4)7969(9)5068(8)27.3(13)
C58761(3)6527(8)4395(8)25.7(12)
C68374(3)4938(8)3855(7)23.2(12)
C77594(3)4852(8)4021(7)22.5(11)
C88718(3)3396(9)3143(8)27.2(13)
C98318(3)1896(9)2662(8)27.4(13)
C107546(3)1985(8)2839(8)26.0(12)
B15923(4)8260(9)5174(8)22.7(13)

 

Table 3 Anisotropic Displacement Parameters (Å2×103) for jb240121_1_1. The Anisotropic displacement factor exponent takes the form: -2π2[h2a*2U11+2hka*b*U12+…].
AtomU11U22U33U23U13U12
K120.6(6)13.8(6)32.0(6)1.1(4)-1.8(5)-0.4(4)
Cl118.8(7)31.7(9)61.6(11)-8.0(8)4.6(7)3.7(5)
F123.3(17)19.9(17)54(2)14.0(17)5.0(16)2.2(14)
F235.4(19)20.4(17)35.7(19)-4.0(15)-3.6(16)6.9(15)
F317.0(16)23.5(18)41(2)-2.8(16)-1.2(15)1.7(13)
O126(2)12.8(18)35(2)1.5(16)1.4(17)-1.3(15)
N120(2)16(2)37(3)-3(2)0(2)0.5(18)
C120(3)17(2)25(3)0(2)0(2)-3(2)
C220(3)16(3)29(3)4(2)0(2)2(2)
C322(3)17(3)33(3)-3(2)-1(2)1(2)
C421(3)20(3)40(3)-2(2)-3(2)-7(2)
C520(3)22(3)35(3)0(2)0(2)-5(2)
C620(3)20(3)29(3)1(2)-1(2)2(2)
C722(3)15(3)31(3)-1(2)-2(2)0(2)
C818(3)25(3)39(3)1(2)-1(2)3(2)
C926(3)19(3)37(3)-4(2)3(2)4(2)
C1024(3)16(3)38(3)-5(3)0(2)-2(2)
B121(3)12(3)35(3)3(2)-3(2)0(2)

 

Table 4 Bond Lengths for jb240121_1_1.
AtomAtomLength/Å AtomAtomLength/Å
K1K114.23204(17) F3B11.400(7)
K1K124.3840(14) O1C11.232(7)
K1K134.3840(14) N1C71.362(7)
K1K144.23201(17) N1C101.309(8)
K1F212.674(4) C1C21.515(8)
K1F253.053(4) C1B11.650(9)
K1F322.648(4) C2C31.377(8)
K1F352.679(4) C2C71.435(8)
K1O162.806(4) C3C41.415(9)
K1O172.898(5) C4C51.359(9)
K1N172.883(5) C5C61.419(8)
K1B153.415(7) C6C71.431(8)
Cl1C81.738(6) C6C81.412(8)
F1B11.396(7) C8C91.364(9)
F2B11.408(8) C9C101.418(8)

1+X,5/2-Y,-1/2+Z; 21-X,1/2+Y,1/2-Z; 31-X,-1/2+Y,1/2-Z; 4+X,5/2-Y,1/2+Z; 51-X,2-Y,1-Z; 6+X,3/2-Y,-1/2+Z; 7+X,1+Y,+Z

 

Table 5 Bond Angles for jb240121_1_1.
AtomAtomAtomAngle/˚ AtomAtomAtomAngle/˚
K11K1K1285.10(4) N16K1K11100.64(11)
K13K1K12110.58(5) N16K1K1480.59(11)
K14K1K11173.17(6) N16K1K13134.81(11)
K14K1K1394.90(4) N16K1K12114.47(11)
K11K1K1379.43(4) N16K1F25159.75(14)
K14K1K12100.57(4) N16K1O1658.80(14)
F25K1K1279.05(8) N16K1B15140.39(17)
F21K1K1243.35(9) B15K1K1459.80(12)
F21K1K14114.00(9) B15K1K1355.60(12)
F21K1K1172.75(9) B15K1K11118.65(12)
F25K1K1195.34(8) B15K1K1276.07(11)
F25K1K1336.97(7) K14F2K1599.68(12)
F21K1K13142.46(10) B1F2K1592.4(3)
F25K1K1482.12(8) B1F2K14129.9(3)
F21K1F25121.13(11) K13F3K15105.20(12)
F21K1F35119.86(12) B1F3K15109.7(4)
F21K1O1674.36(12) B1F3K13144.8(4)
F21K1O17108.32(13) K18O1K1995.79(12)
F21K1N1675.96(13) C1O1K18152.3(4)
F25K1B1524.32(14) C1O1K19111.9(4)
F21K1B15118.61(14) C7N1K19135.4(4)
F35K1K1370.02(9) C10N1K19105.3(4)
F32K1K1261.17(9) C10N1C7118.5(5)
F35K1K1437.14(8) O1C1C2118.9(5)
F32K1K1137.65(9) O1C1B1119.4(5)
F35K1K1283.96(9) C2C1B1121.5(5)
F32K1K14142.92(9) C3C2C1117.9(5)
F35K1K11141.26(8) C3C2C7119.2(5)
F32K1K1366.45(9) C7C2C1122.9(5)
F35K1F2546.08(10) C2C3C4121.7(6)
F32K1F2176.15(11) C5C4C3120.1(6)
F32K1F2563.55(11) C4C5C6120.6(5)
F32K1F35106.07(12) C5C6C7119.7(5)
F35K1O17129.48(12) C8C6C5123.5(5)
F32K1O16140.83(12) C8C6C7116.8(5)
F32K1O1770.31(12) N1C7C2119.6(5)
F35K1O1668.48(12) N1C7C6121.9(5)
F35K1N16117.72(14) C6C7C2118.6(5)
F32K1N16135.56(14) C6C8Cl1120.0(5)
F32K1B1583.71(14) C9C8Cl1119.1(5)
F35K1B1522.70(13) C9C8C6120.9(6)
O17K1K1362.51(9) C8C9C10117.5(6)
O16K1K1279.67(9) N1C10K1953.4(3)
O16K1K1441.27(9) N1C10C9124.4(6)
O16K1K11144.73(10) C9C10K19171.9(5)
O16K1K13135.74(10) F1B1K15138.6(4)
O17K1K14130.87(10) F1B1F2109.0(5)
O17K1K12127.64(10) F1B1F3109.1(5)
O17K1K1142.93(9) F1B1C1113.0(5)
O17K1F2596.79(12) F2B1K1563.3(3)
O16K1F25112.48(12) F2B1C1108.5(5)
O17K1O16144.23(17) F3B1K1547.6(3)
O17K1N1686.68(14) F3B1F2107.9(5)
O17K1B15118.07(14) F3B1C1109.2(5)
O16K1B1588.29(15) C1B1K15107.7(4)

1+X,5/2-Y,-1/2+Z; 21-X,1/2+Y,1/2-Z; 31-X,-1/2+Y,1/2-Z; 4+X,5/2-Y,1/2+Z; 51-X,2-Y,1-Z; 6+X,1+Y,+Z; 7+X,3/2-Y,-1/2+Z; 8+X,3/2-Y,1/2+Z; 9+X,-1+Y,+Z

 

Table 6 Torsion Angles for jb240121_1_1.
ABCDAngle/˚ ABCDAngle/˚
K11F2B1K12-104.7(4) C1C2C7N16.9(9)
K11F2B1F130.9(7) C1C2C7C6-173.7(5)
K12F2B1F1135.6(4) C2C1B1K12-163.6(4)
K12F2B1F317.2(4) C2C1B1F124.4(8)
K11F2B1F3-87.5(5) C2C1B1F2-96.6(6)
K12F2B1C1-101.0(4) C2C1B1F3146.0(5)
K11F2B1C1154.3(3) C2C3C4C51.5(10)
K13F3B1K12172.5(7) C3C2C7N1-176.4(6)
K12F3B1F1-139.3(4) C3C2C7C63.0(8)
K13F3B1F133.2(8) C3C4C5C60.1(10)
K13F3B1F2151.6(4) C4C5C6C70.0(9)
K12F3B1F2-21.0(5) C4C5C6C8179.8(6)
K12F3B1C196.8(5) C5C6C7N1177.9(6)
K13F3B1C1-90.7(6) C5C6C7C2-1.5(9)
K14O1C1C294.3(9) C5C6C8Cl10.2(9)
K15O1C1C2-85.9(5) C5C6C8C9179.3(6)
K14O1C1B1-80.9(10) C6C8C9C102.8(10)
K15O1C1B198.9(5) C7N1C10K15-171.1(7)
K15N1C7C214.4(9) C7N1C10C9-0.6(10)
K15N1C7C6-165.0(4) C7C2C3C4-3.0(9)
K15N1C10C9170.5(6) C7C6C8Cl1-180.0(5)
Cl1C8C9C10-178.1(5) C7C6C8C9-0.9(9)
O1C1C2C3-141.6(6) C8C6C7N1-2.0(9)
O1C1C2C735.1(8) C8C6C7C2178.7(5)
O1C1B1K1211.5(6) C8C9C10N1-2.2(11)
O1C1B1F1-160.5(5) C10N1C7C2-178.0(6)
O1C1B1F278.5(7) C10N1C7C62.7(9)
O1C1B1F3-38.9(8) B1C1C2C333.6(8)
C1C2C3C4173.8(6) B1C1C2C7-149.7(6)

1+X,5/2-Y,1/2+Z; 21-X,2-Y,1-Z; 31-X,-1/2+Y,1/2-Z; 4+X,3/2-Y,1/2+Z; 5+X,-1+Y,+Z

 

Table 7 Hydrogen Atom Coordinates (Å×104) and Isotropic Displacement Parameters (Å2×103) for jb240121_1_1.
AtomxyzU(eq)
H37384.648907.615677.4529
H48656.369005.35417.3133
H59268.196582.654287.7131
H98543.158542234.0833
H107269.69983.82479.5331
jb240121_1_1

jb240121_1_1

Table 1 Crystal data and structure refinement for jb240121_1_1.
Identification code jb240121_1_1
Empirical formula C10H5BClF3KNO
Formula weight 297.51
Temperature/K 100.0(1)
Crystal system monoclinic
Space group P21/c
a/Å 18.2357(4)
b/Å 7.2075(2)
c/Å 8.4490(2)
α/° 90
β/° 90.372(2)
γ/° 90
Volume/Å3 1110.46(5)
Z 4
ρcalcg/cm3 1.780
μ/mm‑1 6.684
F(000) 592.0
Crystal size/mm3 0.156 × 0.136 × 0.04
Radiation Cu Kα (λ = 1.54184)
2Θ range for data collection/° 4.846 to 159.8
Index ranges -23 ≤ h ≤ 23, -9 ≤ k ≤ 9, -10 ≤ l ≤ 10
Reflections collected 26706
Independent reflections 2406 [Rint = 0.0698, Rsigma = 0.0282]
Data/restraints/parameters 2406/0/164
Goodness-of-fit on F2 1.198
Final R indexes [I>=2σ (I)] R1 = 0.0831, wR2 = 0.2455
Final R indexes [all data] R1 = 0.0875, wR2 = 0.2575
Largest diff. peak/hole / e Å-3 1.23/-1.26