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Information card for entry 7224795
Preview
Coordinates | 7224795.cif |
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Original paper (by DOI) | HTML |
Common name | 5,6-dimethylbenzimidazole methanol solvate |
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Chemical name | 5,6-dimethylbenzimidazole methanol solvate |
Formula | C10 H14 N2 O |
Calculated formula | C10 H14 N2 O |
SMILES | OC.[nH]1cnc2c1cc(c(c2)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 | 10.027 ± 0.01 Å |
b | 7.0054 ± 0.0013 Å |
c | 6.5581 ± 0.0012 Å |
α | 116.173 ± 0.019° |
β | 94.86 ± 0.03° |
γ | 90.02 ± 0.04° |
Cell volume | 411.6 ± 0.4 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 | 0.1133 |
Residual factor for significantly intense reflections | 0.0757 |
Weighted residual factors for significantly intense reflections | 0.196 |
Weighted residual factors for all reflections included in the refinement | 0.2366 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.126 |
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. |
7224795.cif |
181491 | 2016-04-05 | cif/ Adding structures of 7224786, 7224787, 7224788, 7224789, 7224790, 7224791, 7224792, 7224793, 7224794, 7224795 via cif-deposit CGI script. |
7224795.cif |
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Users of the data should acknowledge the original authors of the
structural data.