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Information card for entry 4507242
Preview
| Coordinates | 4507242.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | benzimidazole phase γamma |
|---|---|
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4507242.cif |
| 179608 | 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. |
4507242.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4507242.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. |
4507242.cif |
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Users of the data should acknowledge the original authors of the
structural data.