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Information card for entry 4507242
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Coordinates | 4507242.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | benzimidazole phase γamma |
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Chemical name | 1,3-benzodiazole |
Formula | C7 H6 N2 |
Calculated formula | C7 H6 N2 |
SMILES | [nH]1cnc2ccccc12 |
Title of publication | Hydrogen Bonds NH···N in Compressed Benzimidazole Polymorphs |
Authors of publication | Zieliński, Witold; Katrusiak, Andrzej |
Journal of publication | Crystal Growth & Design |
Year of publication | 2013 |
Journal volume | 13 |
Journal issue | 2 |
Pages of publication | 696 |
a | 9.81 ± 0.007 Å |
b | 7.966 ± 0.005 Å |
c | 13.074 ± 0.009 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1021.7 ± 1.2 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Ambient diffracton pressure | 2270000 kPa |
Number of distinct elements | 3 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.1879 |
Residual factor for significantly intense reflections | 0.1407 |
Weighted residual factors for significantly intense reflections | 0.1889 |
Weighted residual factors for all reflections included in the refinement | 0.2033 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.401 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4507242.html
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Users of the data should acknowledge the original authors of the
structural data.