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Information card for entry 7224786
Preview
| Coordinates | 7224786.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 5,6-dimethylbenzimidazole ethanol solvate |
|---|---|
| Chemical name | 5,6-dimethylbenzimidazole ethanol solvate |
| Formula | C11 H16 N2 O |
| Calculated formula | C11 H16 N2 O |
| SMILES | OCC.n1c[nH]c2cc(c(cc12)C)C |
| Title of publication | Pressure-induced preference for solvation of 5,6-dimethylbenzimidazole |
| Authors of publication | Zielinski, Witold; Katrusiak, Andrzej |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 18 |
| Pages of publication | 3211 |
| a | 7.081 ± 0.002 Å |
| b | 8.559 ± 0.002 Å |
| c | 9.604 ± 0.003 Å |
| α | 67 ± 0.02° |
| β | 81.82 ± 0.02° |
| γ | 71.19 ± 0.02° |
| Cell volume | 507.1 ± 0.3 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1535 |
| Residual factor for significantly intense reflections | 0.0905 |
| Weighted residual factors for significantly intense reflections | 0.2311 |
| Weighted residual factors for all reflections included in the refinement | 0.3014 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182633 (current) | 2016-05-06 | cif/ Updating files of 7224786, 7224787, 7224788, 7224789, 7224790, 7224791, 7224792, 7224793, 7224794, 7224795 Original log message: Adding full bibliography for 7224786--7224795.cif. |
7224786.cif |
| 181491 | 2016-04-05 | cif/ Adding structures of 7224786, 7224787, 7224788, 7224789, 7224790, 7224791, 7224792, 7224793, 7224794, 7224795 via cif-deposit CGI script. |
7224786.cif |
All data in the COD and the database itself are dedicated to the
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CC0
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Users of the data should acknowledge the original authors of the
structural data.