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Information card for entry 7229912
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| Coordinates | 7229912.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | ABN.2DMABN |
|---|---|
| Formula | C25 H26 N6 |
| Calculated formula | C25 H26 N6 |
| SMILES | N(c1ccc(cc1)C#N)(C)C.Nc1ccc(cc1)C#N.N(c1ccc(cc1)C#N)(C)C |
| Title of publication | Large volumetric thermal expansion of a novel organic cocrystal over a wide temperature range |
| Authors of publication | Alimi, Lukman O.; Lama, Prem; Smith, Vincent J.; Barbour, Leonard J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 5 |
| Pages of publication | 631 |
| a | 9.765 ± 0.0003 Å |
| b | 25.1863 ± 0.0009 Å |
| c | 18.985 ± 0.0007 Å |
| α | 90° |
| β | 104.254 ± 0.001° |
| γ | 90° |
| Cell volume | 4525.5 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1383 |
| Residual factor for significantly intense reflections | 0.0876 |
| Weighted residual factors for significantly intense reflections | 0.2192 |
| Weighted residual factors for all reflections included in the refinement | 0.2858 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7229912.cif |
| 228957 | 2019-11-17 | cif/ Updating files of 7229912, 7229913, 7229914, 7229915, 7229916, 7229917, 7229918, 7229919, 7229920, 7229921, 7229922 Original log message: Adding full bibliography for 7229912--7229922.cif. |
7229912.cif |
| 204963 | 2018-01-09 | cif/ Adding structures of 7229912, 7229913, 7229914, 7229915, 7229916, 7229917, 7229918, 7229919, 7229920, 7229921, 7229922 via cif-deposit CGI script. |
7229912.cif |
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Users of the data should acknowledge the original authors of the
structural data.