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Information card for entry 2240706
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Coordinates | 2240706.cif |
---|---|
Structure factors | 2240706.hkl |
Original IUCr paper | HTML |
Chemical name | 2-(<i>p</i>-Tolyl)-6-(trifluoromethyl)benzo[<i>b</i>]thiophene-3-carbonitrile |
---|---|
Formula | C17 H10 F3 N S |
Calculated formula | C17 H10 F3 N S |
SMILES | s1c2cc(ccc2c(c1c1ccc(cc1)C)C#N)C(F)(F)F |
Title of publication | Crystal structure of 2-(<i>p</i>-tolyl)-6-(trifluoromethyl)benzo[<i>b</i>]thiophene-3-carbonitrile |
Authors of publication | Sandhya, N. C.; Naveen, S.; Lokanath, N. K.; Ananda, S. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 6 |
Pages of publication | o382 |
a | 13.7576 ± 0.0005 Å |
b | 14.5343 ± 0.0006 Å |
c | 7.1353 ± 0.0003 Å |
α | 90° |
β | 92.817 ± 0.003° |
γ | 90° |
Cell volume | 1425.03 ± 0.1 Å3 |
Cell temperature | 293 K |
Ambient diffraction temperature | 296 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0682 |
Residual factor for significantly intense reflections | 0.0526 |
Weighted residual factors for significantly intense reflections | 0.1294 |
Weighted residual factors for all reflections included in the refinement | 0.1406 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181907 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07 |
2240706.cif 2240706.hkl |
176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240706.cif 2240706.hkl |
136862 | 2015-05-18 | cif/ hkl/ Adding structures of 2240706 via cif-deposit CGI script. |
2240706.cif 2240706.hkl |
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Users of the data should acknowledge the original authors of the
structural data.