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Information card for entry 7222053
Preview
| Coordinates | 7222053.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C7 H5 N O |
|---|---|
| Calculated formula | C7 H5 N O |
| SMILES | OC(=O)c1ccc(cc1)n1c2ccccc2nc1 |
| Title of publication | Coexistence of a pair of enantiomorphic forms of chiral quartz nets with an interpenetrating mode in a centrosymmetric coordination polymer |
| Authors of publication | Wang, Yu-Ling; Chen, Lin; Liu, Qing-Yan; Du, Zi-Yi; Yao, Yang |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 40 |
| Pages of publication | 7628 |
| a | 11.0915 ± 0.0002 Å |
| b | 13.6907 ± 0.0004 Å |
| c | 15.0334 ± 0.0004 Å |
| α | 90° |
| β | 91.931 ± 0.002° |
| γ | 90° |
| Cell volume | 2281.53 ± 0.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0914 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.1027 |
| Weighted residual factors for all reflections included in the refinement | 0.1276 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7222053.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7222053.cif |
| 171087 | 2015-12-09 | cif/ Updating files of 7222053, 7222054 Original log message: Adding full bibliography for 7222053--7222054.cif. |
7222053.cif |
| 155484 | 2015-09-09 | cif/ Adding structures of 7222053, 7222054 via cif-deposit CGI script. |
7222053.cif |
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Users of the data should acknowledge the original authors of the
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