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Information card for entry 7121749
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| Coordinates | 7121749.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 4-aminobenzonitrile |
|---|---|
| Chemical name | 4-aminobenzonitrile |
| Formula | C7 H6 N2 |
| Calculated formula | C7 H6 N2 |
| Title of publication | Reversible thermosalience of 4-aminobenzonitrile. |
| Authors of publication | Alimi, Lukman O.; van Heerden, Dewald P.; Lama, Prem; Smith, Vincent J.; Barbour, Leonard J. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 48 |
| Pages of publication | 6208 - 6211 |
| a | 7.2815 ± 0.0006 Å |
| b | 5.4951 ± 0.0004 Å |
| c | 16.0633 ± 0.0012 Å |
| α | 90° |
| β | 101.903 ± 0.002° |
| γ | 90° |
| Cell volume | 628.91 ± 0.08 Å3 |
| Cell temperature | 240 ± 2 K |
| Ambient diffraction temperature | 240 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0436 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0942 |
| Weighted residual factors for all reflections included in the refinement | 0.1001 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7121749.cif |
| 228357 | 2019-11-17 | cif/ Updating files of 7121738, 7121739, 7121740, 7121741, 7121742, 7121743, 7121744, 7121745, 7121746, 7121747, 7121748, 7121749 Original log message: Adding full bibliography for 7121738--7121749.cif. |
7121749.cif |
| 207967 | 2018-05-25 | cif/ Adding structures of 7121738, 7121739, 7121740, 7121741, 7121742, 7121743, 7121744, 7121745, 7121746, 7121747, 7121748, 7121749 via cif-deposit CGI script. |
7121749.cif |
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Users of the data should acknowledge the original authors of the
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