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Information card for entry 7212170
Preview
| Coordinates | 7212170.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Salicylamide |
|---|---|
| Formula | C7 H7 N O2 |
| Calculated formula | C7 H7 N O2 |
| SMILES | NC(=O)c1c(O)cccc1 |
| Title of publication | High-pressure polymorphism in salicylamide |
| Authors of publication | Johnstone, Russell D. L.; Lennie, Alistair R.; Parker, Stewart F.; Parsons, Simon; Pidcock, Elna; Richardson, Patricia R.; Warren, John E.; Wood, Peter A. |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 4 |
| Pages of publication | 1065 |
| a | 12.7925 ± 0.0011 Å |
| b | 4.9356 ± 0.0005 Å |
| c | 20.415 ± 0.005 Å |
| α | 90° |
| β | 92.266 ± 0.014° |
| γ | 90° |
| Cell volume | 1288 ± 0.4 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Ambient diffracton pressure | 300000 kPa |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.1055 |
| Residual factor for significantly intense reflections | 0.0541 |
| Weighted residual factors for all reflections | 0.1282 |
| Weighted residual factors for significantly intense reflections | 0.1065 |
| Weighted residual factors for all reflections included in the refinement | 0.1282 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9885 |
| Diffraction radiation wavelength | 0.4754 Å |
| Diffraction radiation type | synchrotron |
| 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. |
7212170.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7212170.cif |
| 92678 | 2014-01-12 | cif/ Adding structures of 7212169, 7212170, 7212171, 7212172, 7212173, 7212174 via cif-deposit CGI script. |
7212170.cif |
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Users of the data should acknowledge the original authors of the
structural data.