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 |
Atom | x | y | z | U(eq) |
---|---|---|---|---|
K1 | 5665.1(7) | 12675.0(15) | 2858.6(16) | 22.1(4) |
Cl1 | 9662.8(8) | 3378(2) | 2894(2) | 37.4(5) |
F1 | 6217(2) | 9664(5) | 4234(5) | 32.4(9) |
F2 | 5878(2) | 8894(5) | 6746(4) | 30.5(8) |
F3 | 5210.6(19) | 7860(5) | 4649(5) | 27.4(8) |
O1 | 6132(2) | 4864(6) | 5559(5) | 24.5(9) |
N1 | 7197(3) | 3382(7) | 3475(6) | 24.4(11) |
C1 | 6416(3) | 6341(8) | 5153(7) | 20.7(11) |
C2 | 7226(3) | 6372(8) | 4770(7) | 21.6(11) |
C3 | 7627(3) | 7898(8) | 5238(8) | 24.3(12) |
C4 | 8398(4) | 7969(9) | 5068(8) | 27.3(13) |
C5 | 8761(3) | 6527(8) | 4395(8) | 25.7(12) |
C6 | 8374(3) | 4938(8) | 3855(7) | 23.2(12) |
C7 | 7594(3) | 4852(8) | 4021(7) | 22.5(11) |
C8 | 8718(3) | 3396(9) | 3143(8) | 27.2(13) |
C9 | 8318(3) | 1896(9) | 2662(8) | 27.4(13) |
C10 | 7546(3) | 1985(8) | 2839(8) | 26.0(12) |
B1 | 5923(4) | 8260(9) | 5174(8) | 22.7(13) |
Atom | U11 | U22 | U33 | U23 | U13 | U12 |
---|---|---|---|---|---|---|
K1 | 20.6(6) | 13.8(6) | 32.0(6) | 1.1(4) | -1.8(5) | -0.4(4) |
Cl1 | 18.8(7) | 31.7(9) | 61.6(11) | -8.0(8) | 4.6(7) | 3.7(5) |
F1 | 23.3(17) | 19.9(17) | 54(2) | 14.0(17) | 5.0(16) | 2.2(14) |
F2 | 35.4(19) | 20.4(17) | 35.7(19) | -4.0(15) | -3.6(16) | 6.9(15) |
F3 | 17.0(16) | 23.5(18) | 41(2) | -2.8(16) | -1.2(15) | 1.7(13) |
O1 | 26(2) | 12.8(18) | 35(2) | 1.5(16) | 1.4(17) | -1.3(15) |
N1 | 20(2) | 16(2) | 37(3) | -3(2) | 0(2) | 0.5(18) |
C1 | 20(3) | 17(2) | 25(3) | 0(2) | 0(2) | -3(2) |
C2 | 20(3) | 16(3) | 29(3) | 4(2) | 0(2) | 2(2) |
C3 | 22(3) | 17(3) | 33(3) | -3(2) | -1(2) | 1(2) |
C4 | 21(3) | 20(3) | 40(3) | -2(2) | -3(2) | -7(2) |
C5 | 20(3) | 22(3) | 35(3) | 0(2) | 0(2) | -5(2) |
C6 | 20(3) | 20(3) | 29(3) | 1(2) | -1(2) | 2(2) |
C7 | 22(3) | 15(3) | 31(3) | -1(2) | -2(2) | 0(2) |
C8 | 18(3) | 25(3) | 39(3) | 1(2) | -1(2) | 3(2) |
C9 | 26(3) | 19(3) | 37(3) | -4(2) | 3(2) | 4(2) |
C10 | 24(3) | 16(3) | 38(3) | -5(3) | 0(2) | -2(2) |
B1 | 21(3) | 12(3) | 35(3) | 3(2) | -3(2) | 0(2) |
Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
---|---|---|---|---|---|---|
K1 | K11 | 4.23204(17) | F3 | B1 | 1.400(7) | |
K1 | K12 | 4.3840(14) | O1 | C1 | 1.232(7) | |
K1 | K13 | 4.3840(14) | N1 | C7 | 1.362(7) | |
K1 | K14 | 4.23201(17) | N1 | C10 | 1.309(8) | |
K1 | F21 | 2.674(4) | C1 | C2 | 1.515(8) | |
K1 | F25 | 3.053(4) | C1 | B1 | 1.650(9) | |
K1 | F32 | 2.648(4) | C2 | C3 | 1.377(8) | |
K1 | F35 | 2.679(4) | C2 | C7 | 1.435(8) | |
K1 | O16 | 2.806(4) | C3 | C4 | 1.415(9) | |
K1 | O17 | 2.898(5) | C4 | C5 | 1.359(9) | |
K1 | N17 | 2.883(5) | C5 | C6 | 1.419(8) | |
K1 | B15 | 3.415(7) | C6 | C7 | 1.431(8) | |
Cl1 | C8 | 1.738(6) | C6 | C8 | 1.412(8) | |
F1 | B1 | 1.396(7) | C8 | C9 | 1.364(9) | |
F2 | B1 | 1.408(8) | C9 | C10 | 1.418(8) |
Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
---|---|---|---|---|---|---|---|---|
K11 | K1 | K12 | 85.10(4) | N16 | K1 | K11 | 100.64(11) | |
K13 | K1 | K12 | 110.58(5) | N16 | K1 | K14 | 80.59(11) | |
K14 | K1 | K11 | 173.17(6) | N16 | K1 | K13 | 134.81(11) | |
K14 | K1 | K13 | 94.90(4) | N16 | K1 | K12 | 114.47(11) | |
K11 | K1 | K13 | 79.43(4) | N16 | K1 | F25 | 159.75(14) | |
K14 | K1 | K12 | 100.57(4) | N16 | K1 | O16 | 58.80(14) | |
F25 | K1 | K12 | 79.05(8) | N16 | K1 | B15 | 140.39(17) | |
F21 | K1 | K12 | 43.35(9) | B15 | K1 | K14 | 59.80(12) | |
F21 | K1 | K14 | 114.00(9) | B15 | K1 | K13 | 55.60(12) | |
F21 | K1 | K11 | 72.75(9) | B15 | K1 | K11 | 118.65(12) | |
F25 | K1 | K11 | 95.34(8) | B15 | K1 | K12 | 76.07(11) | |
F25 | K1 | K13 | 36.97(7) | K14 | F2 | K15 | 99.68(12) | |
F21 | K1 | K13 | 142.46(10) | B1 | F2 | K15 | 92.4(3) | |
F25 | K1 | K14 | 82.12(8) | B1 | F2 | K14 | 129.9(3) | |
F21 | K1 | F25 | 121.13(11) | K13 | F3 | K15 | 105.20(12) | |
F21 | K1 | F35 | 119.86(12) | B1 | F3 | K15 | 109.7(4) | |
F21 | K1 | O16 | 74.36(12) | B1 | F3 | K13 | 144.8(4) | |
F21 | K1 | O17 | 108.32(13) | K18 | O1 | K19 | 95.79(12) | |
F21 | K1 | N16 | 75.96(13) | C1 | O1 | K18 | 152.3(4) | |
F25 | K1 | B15 | 24.32(14) | C1 | O1 | K19 | 111.9(4) | |
F21 | K1 | B15 | 118.61(14) | C7 | N1 | K19 | 135.4(4) | |
F35 | K1 | K13 | 70.02(9) | C10 | N1 | K19 | 105.3(4) | |
F32 | K1 | K12 | 61.17(9) | C10 | N1 | C7 | 118.5(5) | |
F35 | K1 | K14 | 37.14(8) | O1 | C1 | C2 | 118.9(5) | |
F32 | K1 | K11 | 37.65(9) | O1 | C1 | B1 | 119.4(5) | |
F35 | K1 | K12 | 83.96(9) | C2 | C1 | B1 | 121.5(5) | |
F32 | K1 | K14 | 142.92(9) | C3 | C2 | C1 | 117.9(5) | |
F35 | K1 | K11 | 141.26(8) | C3 | C2 | C7 | 119.2(5) | |
F32 | K1 | K13 | 66.45(9) | C7 | C2 | C1 | 122.9(5) | |
F35 | K1 | F25 | 46.08(10) | C2 | C3 | C4 | 121.7(6) | |
F32 | K1 | F21 | 76.15(11) | C5 | C4 | C3 | 120.1(6) | |
F32 | K1 | F25 | 63.55(11) | C4 | C5 | C6 | 120.6(5) | |
F32 | K1 | F35 | 106.07(12) | C5 | C6 | C7 | 119.7(5) | |
F35 | K1 | O17 | 129.48(12) | C8 | C6 | C5 | 123.5(5) | |
F32 | K1 | O16 | 140.83(12) | C8 | C6 | C7 | 116.8(5) | |
F32 | K1 | O17 | 70.31(12) | N1 | C7 | C2 | 119.6(5) | |
F35 | K1 | O16 | 68.48(12) | N1 | C7 | C6 | 121.9(5) | |
F35 | K1 | N16 | 117.72(14) | C6 | C7 | C2 | 118.6(5) | |
F32 | K1 | N16 | 135.56(14) | C6 | C8 | Cl1 | 120.0(5) | |
F32 | K1 | B15 | 83.71(14) | C9 | C8 | Cl1 | 119.1(5) | |
F35 | K1 | B15 | 22.70(13) | C9 | C8 | C6 | 120.9(6) | |
O17 | K1 | K13 | 62.51(9) | C8 | C9 | C10 | 117.5(6) | |
O16 | K1 | K12 | 79.67(9) | N1 | C10 | K19 | 53.4(3) | |
O16 | K1 | K14 | 41.27(9) | N1 | C10 | C9 | 124.4(6) | |
O16 | K1 | K11 | 144.73(10) | C9 | C10 | K19 | 171.9(5) | |
O16 | K1 | K13 | 135.74(10) | F1 | B1 | K15 | 138.6(4) | |
O17 | K1 | K14 | 130.87(10) | F1 | B1 | F2 | 109.0(5) | |
O17 | K1 | K12 | 127.64(10) | F1 | B1 | F3 | 109.1(5) | |
O17 | K1 | K11 | 42.93(9) | F1 | B1 | C1 | 113.0(5) | |
O17 | K1 | F25 | 96.79(12) | F2 | B1 | K15 | 63.3(3) | |
O16 | K1 | F25 | 112.48(12) | F2 | B1 | C1 | 108.5(5) | |
O17 | K1 | O16 | 144.23(17) | F3 | B1 | K15 | 47.6(3) | |
O17 | K1 | N16 | 86.68(14) | F3 | B1 | F2 | 107.9(5) | |
O17 | K1 | B15 | 118.07(14) | F3 | B1 | C1 | 109.2(5) | |
O16 | K1 | B15 | 88.29(15) | C1 | B1 | K15 | 107.7(4) |
A | B | C | D | Angle/˚ | A | B | C | D | Angle/˚ | |
---|---|---|---|---|---|---|---|---|---|---|
K11 | F2 | B1 | K12 | -104.7(4) | C1 | C2 | C7 | N1 | 6.9(9) | |
K11 | F2 | B1 | F1 | 30.9(7) | C1 | C2 | C7 | C6 | -173.7(5) | |
K12 | F2 | B1 | F1 | 135.6(4) | C2 | C1 | B1 | K12 | -163.6(4) | |
K12 | F2 | B1 | F3 | 17.2(4) | C2 | C1 | B1 | F1 | 24.4(8) | |
K11 | F2 | B1 | F3 | -87.5(5) | C2 | C1 | B1 | F2 | -96.6(6) | |
K12 | F2 | B1 | C1 | -101.0(4) | C2 | C1 | B1 | F3 | 146.0(5) | |
K11 | F2 | B1 | C1 | 154.3(3) | C2 | C3 | C4 | C5 | 1.5(10) | |
K13 | F3 | B1 | K12 | 172.5(7) | C3 | C2 | C7 | N1 | -176.4(6) | |
K12 | F3 | B1 | F1 | -139.3(4) | C3 | C2 | C7 | C6 | 3.0(8) | |
K13 | F3 | B1 | F1 | 33.2(8) | C3 | C4 | C5 | C6 | 0.1(10) | |
K13 | F3 | B1 | F2 | 151.6(4) | C4 | C5 | C6 | C7 | 0.0(9) | |
K12 | F3 | B1 | F2 | -21.0(5) | C4 | C5 | C6 | C8 | 179.8(6) | |
K12 | F3 | B1 | C1 | 96.8(5) | C5 | C6 | C7 | N1 | 177.9(6) | |
K13 | F3 | B1 | C1 | -90.7(6) | C5 | C6 | C7 | C2 | -1.5(9) | |
K14 | O1 | C1 | C2 | 94.3(9) | C5 | C6 | C8 | Cl1 | 0.2(9) | |
K15 | O1 | C1 | C2 | -85.9(5) | C5 | C6 | C8 | C9 | 179.3(6) | |
K14 | O1 | C1 | B1 | -80.9(10) | C6 | C8 | C9 | C10 | 2.8(10) | |
K15 | O1 | C1 | B1 | 98.9(5) | C7 | N1 | C10 | K15 | -171.1(7) | |
K15 | N1 | C7 | C2 | 14.4(9) | C7 | N1 | C10 | C9 | -0.6(10) | |
K15 | N1 | C7 | C6 | -165.0(4) | C7 | C2 | C3 | C4 | -3.0(9) | |
K15 | N1 | C10 | C9 | 170.5(6) | C7 | C6 | C8 | Cl1 | -180.0(5) | |
Cl1 | C8 | C9 | C10 | -178.1(5) | C7 | C6 | C8 | C9 | -0.9(9) | |
O1 | C1 | C2 | C3 | -141.6(6) | C8 | C6 | C7 | N1 | -2.0(9) | |
O1 | C1 | C2 | C7 | 35.1(8) | C8 | C6 | C7 | C2 | 178.7(5) | |
O1 | C1 | B1 | K12 | 11.5(6) | C8 | C9 | C10 | N1 | -2.2(11) | |
O1 | C1 | B1 | F1 | -160.5(5) | C10 | N1 | C7 | C2 | -178.0(6) | |
O1 | C1 | B1 | F2 | 78.5(7) | C10 | N1 | C7 | C6 | 2.7(9) | |
O1 | C1 | B1 | F3 | -38.9(8) | B1 | C1 | C2 | C3 | 33.6(8) | |
C1 | C2 | C3 | C4 | 173.8(6) | B1 | C1 | C2 | C7 | -149.7(6) |
Atom | x | y | z | U(eq) |
---|---|---|---|---|
H3 | 7384.64 | 8907.61 | 5677.45 | 29 |
H4 | 8656.36 | 9005.3 | 5417.31 | 33 |
H5 | 9268.19 | 6582.65 | 4287.71 | 31 |
H9 | 8543.15 | 854 | 2234.08 | 33 |
H10 | 7269.69 | 983.8 | 2479.53 | 31 |
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 |