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Information card for entry 1520328
Preview
| Coordinates | 1520328.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H22 Br N S |
|---|---|
| Calculated formula | C26 H22 Br N S |
| SMILES | C(=Nc1c(cc(cc1C)c1cc(c(C)s1)Br)C)(c1ccccc1)c1ccccc1 |
| Title of publication | A Heteroaromatically Functionalized Hexamolybdate |
| Authors of publication | Healey, Merinda; Best, Stephen; Goerigk, Lars; Ritchie, Chris |
| Journal of publication | Inorganics |
| Year of publication | 2015 |
| Journal volume | 3 |
| Journal issue | 2 |
| Pages of publication | 82 |
| a | 12.5989 ± 0.0005 Å |
| b | 11.5694 ± 0.0005 Å |
| c | 15.267 ± 0.0006 Å |
| α | 90° |
| β | 101.954 ± 0.004° |
| γ | 90° |
| Cell volume | 2177.09 ± 0.16 Å3 |
| Cell temperature | 130.1 ± 0.1 K |
| Ambient diffraction temperature | 293.18 ± 0.1 K |
| Number of distinct elements | 5 |
| 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 | 0.0769 |
| Residual factor for significantly intense reflections | 0.0497 |
| Weighted residual factors for significantly intense reflections | 0.1394 |
| Weighted residual factors for all reflections included in the refinement | 0.1727 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.151 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1520328.cif |
| 138323 | 2015-06-05 | cif/ Adding structures of 1520328 via cif-deposit CGI script. |
1520328.cif |
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Users of the data should acknowledge the original authors of the
structural data.