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Information card for entry 7210431
Preview
| Coordinates | 7210431.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | KE14PCY20 4-HO-PhC(CN)=NOH, 1-[3-pyridylmethyl]-5,6-dimethylbenzimidazole |
|---|---|
| Formula | C23 H21 N5 O2 |
| Calculated formula | C23 H21 N5 O2 |
| SMILES | n1(cnc2cc(c(cc12)C)C)Cc1cnccc1.c1(ccc(O)cc1)/C(=N/O)C#N |
| Title of publication | Competing hydrogen-bond donors: phenols vs. cyanooximes |
| Authors of publication | Aakeröy, Christer B.; Epa, Kanishka N.; Forbes, Safiyyah; Desper, John |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 30 |
| Pages of publication | 5946 |
| a | 12.9863 ± 0.0009 Å |
| b | 11.4938 ± 0.0007 Å |
| c | 14.1061 ± 0.0009 Å |
| α | 90° |
| β | 105.555 ± 0.002° |
| γ | 90° |
| Cell volume | 2028.4 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0725 |
| Residual factor for significantly intense reflections | 0.0532 |
| Weighted residual factors for significantly intense reflections | 0.1425 |
| Weighted residual factors for all reflections included in the refinement | 0.1558 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7210431.cif |
| 180435 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/04. |
7210431.cif |
| 87623 | 2013-08-27 | cif/ Adding structures of 7210430, 7210431, 7210432, 7210433, 7210434 via cif-deposit CGI script. |
7210431.cif |
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Users of the data should acknowledge the original authors of the
structural data.