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Information card for entry 7215828
Preview
| Coordinates | 7215828.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H10 N2 O |
|---|---|
| Calculated formula | C12 H10 N2 O |
| SMILES | C(=O)(Nc1cnccc1)c1ccccc1 |
| Title of publication | Trimorphism of N-(3-pyridyl)-benzamide |
| Authors of publication | Näther, Christian; Jess, Inke; Bahrenburg, Julia; Bank, Dennis; Temps, Friedrich |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 25 |
| Pages of publication | 5633 |
| a | 3.9459 ± 0.0002 Å |
| b | 22.7301 ± 0.0008 Å |
| c | 11.1951 ± 0.0005 Å |
| α | 90° |
| β | 107.725 ± 0.004° |
| γ | 90° |
| Cell volume | 956.43 ± 0.08 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0514 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.1043 |
| Weighted residual factors for all reflections included in the refinement | 0.1101 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| 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. |
7215828.cif |
| 180489 | 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 7/21/58. |
7215828.cif |
| 116166 | 2014-06-07 | cif/ Updating files of 7215828, 7215829, 7215830, 7215831, 7215832 Original log message: Adding full bibliography for 7215828--7215832.cif. |
7215828.cif |
| 113319 | 2014-05-10 | cif/ Adding structures of 7215828, 7215829, 7215830, 7215831, 7215832 via cif-deposit CGI script. |
7215828.cif |
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Users of the data should acknowledge the original authors of the
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