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Information card for entry 2243548
Preview
| Coordinates | 2243548.cif |
|---|---|
| Structure factors | 2243548.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4,15-Dimethyl-7,12-diazoniatricyclo[10.4.0.0^2,7^]hexadeca-1(12),2,4,6,13,15-hexaene dibromide monohydrate |
|---|---|
| Formula | C16 H22 Br2 N2 O |
| Calculated formula | C16 H22 Br2 N2 O |
| SMILES | [Br-].[Br-].[n+]12ccc(cc1c1[n+](ccc(c1)C)CCCC2)C.O |
| Title of publication | 4,15-Dimethyl-7,12-diazoniatricyclo[10.4.0.0^2,7^]hexadeca-1(12),2,4,6,13,15-hexaene dibromide monohydrate |
| Authors of publication | Behrman, Edward J.; Hansen, Alexandar L.; Yuan, Chunhua; Parkin, Sean |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 9 |
| Pages of publication | 1467 - 1471 |
| a | 7.6402 ± 0.0002 Å |
| b | 13.7578 ± 0.0003 Å |
| c | 16.7691 ± 0.0003 Å |
| α | 90° |
| β | 101.162 ± 0.001° |
| γ | 90° |
| Cell volume | 1729.3 ± 0.07 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 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 | 0.0256 |
| Residual factor for significantly intense reflections | 0.0197 |
| Weighted residual factors for significantly intense reflections | 0.0412 |
| Weighted residual factors for all reflections included in the refinement | 0.0431 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 255477 (current) | 2020-08-20 | cif/ hkl/ Adding structures of 2243548 via cif-deposit CGI script. |
2243548.cif 2243548.hkl |
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Users of the data should acknowledge the original authors of the
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