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Information card for entry 7224788
Preview
Coordinates | 7224788.cif |
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Original paper (by DOI) | HTML |
Common name | 5,6-dimethylbenzimidazole ethanol solvate |
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Chemical name | 5,6-dimethylbenzimidazole ethanol solvate |
Formula | C11 H16 N2 O |
Calculated formula | C11 H16 N2 O |
SMILES | OCC.[nH]1cnc2cc(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 | 7.0048 ± 0.0007 Å |
b | 8.453 ± 0.003 Å |
c | 9.3834 ± 0.0012 Å |
α | 66.49 ± 0.02° |
β | 81.84 ± 0.009° |
γ | 71.705 ± 0.018° |
Cell volume | 483.6 ± 0.2 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 | 0.0833 |
Residual factor for significantly intense reflections | 0.0571 |
Weighted residual factors for significantly intense reflections | 0.1414 |
Weighted residual factors for all reflections included in the refinement | 0.1608 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.155 |
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 |
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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. |
7224788.cif |
181491 | 2016-04-05 | cif/ Adding structures of 7224786, 7224787, 7224788, 7224789, 7224790, 7224791, 7224792, 7224793, 7224794, 7224795 via cif-deposit CGI script. |
7224788.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.