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Information card for entry 7231908
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| Coordinates | 7231908.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | ROY |
|---|---|
| Chemical name | 5-methyl-2-[(2-nitrophenyl)-amino]-3-thiophenecarbonitrile |
| Formula | C12 H9 N3 O2 S |
| Calculated formula | C12 H9 N3 O2 S |
| Title of publication | Accuracy and reproducibility in crystal structure prediction: the curious case of ROY |
| Authors of publication | Nyman, Jonas; Yu, Lian; Reutzel-Edens, Susan M. |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 13 |
| Pages of publication | 2080 |
| a | 3.8517 ± 0.0002 Å |
| b | 18.458 ± 0.002 Å |
| c | 16.3545 ± 0.0012 Å |
| α | 90° |
| β | 92.481 ± 0.003° |
| γ | 90° |
| Cell volume | 1161.63 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 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 | 0.0308 |
| Residual factor for significantly intense reflections | 0.0287 |
| Weighted residual factors for significantly intense reflections | 0.0752 |
| Weighted residual factors for all reflections included in the refinement | 0.0765 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 223632 (current) | 2019-11-07 | cif/ Updating files of 7231908, 7231909 Original log message: Adding full bibliography for 7231908--7231909.cif. |
7231908.cif |
| 212269 | 2018-12-01 | cif/ Adding structures of 7231908 via cif-deposit CGI script. |
7231908.cif |
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Users of the data should acknowledge the original authors of the
structural data.