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Information card for entry 2240792
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| Coordinates | 2240792.cif |
|---|---|
| Structure factors | 2240792.hkl |
| Original IUCr paper | HTML |
| Chemical name | [1,1'-Biphenyl]-2,2'-dicarbonitrile |
|---|---|
| Formula | C14 H8 N2 |
| Calculated formula | C14 H8 N2 |
| SMILES | C(#N)c1ccccc1c1c(C#N)cccc1 |
| Title of publication | Crystal structure of [1,1'-biphenyl]-2,2'-dicarbonitrile |
| Authors of publication | Kang, Gihaeng; Kim, Tae Ho; Jeon, Youngeun; Kim, Jineun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| Pages of publication | o430 |
| a | 15.7839 ± 0.0009 Å |
| b | 3.9451 ± 0.0002 Å |
| c | 16.6079 ± 0.0009 Å |
| α | 90° |
| β | 101.63 ± 0.003° |
| γ | 90° |
| Cell volume | 1012.93 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0485 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.1097 |
| Weighted residual factors for all reflections included in the refinement | 0.1156 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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 |
2240792.cif 2240792.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. |
2240792.cif 2240792.hkl |
| 137553 | 2015-05-30 | cif/ hkl/ Adding structures of 2240792 via cif-deposit CGI script. |
2240792.cif 2240792.hkl |
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Users of the data should acknowledge the original authors of the
structural data.