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Information card for entry 4507238
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Coordinates | 4507238.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | benzimidazole phase βetha |
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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 | 9.4896 ± 0.0015 Å |
b | 15.564 ± 0.003 Å |
c | 7.2671 ± 0.0014 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1073.3 ± 0.3 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Ambient diffracton pressure | 1720000 kPa |
Number of distinct elements | 3 |
Space group number | 56 |
Hermann-Mauguin space group symbol | P c c n |
Hall space group symbol | -P 2ab 2ac |
Residual factor for all reflections | 0.0584 |
Residual factor for significantly intense reflections | 0.0479 |
Weighted residual factors for significantly intense reflections | 0.1118 |
Weighted residual factors for all reflections included in the refinement | 0.1196 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.952 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179608 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/72. |
4507238.cif |
91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4507238.cif |
73863 | 2013-02-21 | cif/ Adding structures of 4507232, 4507233, 4507234, 4507235, 4507236, 4507237, 4507238, 4507239, 4507240, 4507241, 4507242, 4507243 via cif-deposit CGI script. |
4507238.cif |
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Users of the data should acknowledge the original authors of the
structural data.