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Information card for entry 1544302
Preview
| Coordinates | 1544302.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H12 N2 |
|---|---|
| Calculated formula | C20 H12 N2 |
| SMILES | n1ccc(cc1)C#Cc1ccc(cc1)C#Cc1ccncc1 |
| 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 | 17.7436 ± 0.0016 Å |
| b | 10.851 ± 0.0011 Å |
| c | 7.5217 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1448.2 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.1506 |
| Residual factor for significantly intense reflections | 0.0685 |
| Weighted residual factors for significantly intense reflections | 0.1328 |
| Weighted residual factors for all reflections included in the refinement | 0.1629 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1544302.cif |
| 187406 | 2016-10-19 | cif/ Adding structures of 1544300, 1544301, 1544302, 1544303, 1544304, 1544305, 1544306, 1544307 via cif-deposit CGI script. |
1544302.cif |
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Users of the data should acknowledge the original authors of the
structural data.