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Information card for entry 1544300
Preview
| Coordinates | 1544300.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H8 N2 |
|---|---|
| Calculated formula | C12 H8 N2 |
| SMILES | n1ccc(C#Cc2ccncc2)cc1 |
| Title of publication | Towards an understanding of the propensity for crystalline hydrate formation by molecular compounds |
| Authors of publication | Bajpai, Alankriti; Scott, Hayley S.; Pham, Tony; Chen, Kai-Jie; Space, Brian; Lusi, Matteo; Perry, Miranda L.; Zaworotko, Michael J. |
| Journal of publication | IUCrJ |
| Year of publication | 2016 |
| Journal volume | 3 |
| Journal issue | 6 |
| a | 9.2584 ± 0.0018 Å |
| b | 12.936 ± 0.002 Å |
| c | 15.764 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1888 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 70 |
| Hermann-Mauguin space group symbol | F d d d :2 |
| Hall space group symbol | -F 2uv 2vw |
| Residual factor for all reflections | 0.1183 |
| Residual factor for significantly intense reflections | 0.0812 |
| Weighted residual factors for significantly intense reflections | 0.2058 |
| Weighted residual factors for all reflections included in the refinement | 0.2284 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.144 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1544300.cif |
| 187406 | 2016-10-19 | cif/ Adding structures of 1544300, 1544301, 1544302, 1544303, 1544304, 1544305, 1544306, 1544307 via cif-deposit CGI script. |
1544300.cif |
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Users of the data should acknowledge the original authors of the
structural data.