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Information card for entry 7210451
Preview
| Coordinates | 7210451.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H6 Cl N O2 |
|---|---|
| Calculated formula | C8 H6 Cl N O2 |
| SMILES | Clc1ccc(cc1)/C=C/N(=O)=O |
| Title of publication | A prototype device for evaporation in batch and flow chemical processes |
| Authors of publication | Deadman, Benjamin J.; Battilocchio, Claudio; Sliwinski, Eric; Ley, Steven V. |
| Journal of publication | Green Chemistry |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 8 |
| Pages of publication | 2050 |
| a | 7.3073 ± 0.0003 Å |
| b | 7.1368 ± 0.0003 Å |
| c | 15.6263 ± 0.0007 Å |
| α | 90° |
| β | 91.452 ± 0.002° |
| γ | 90° |
| Cell volume | 814.66 ± 0.06 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0625 |
| Residual factor for significantly intense reflections | 0.0541 |
| Weighted residual factors for significantly intense reflections | 0.1546 |
| Weighted residual factors for all reflections included in the refinement | 0.1594 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| 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. |
7210451.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. |
7210451.cif |
| 87707 | 2013-08-27 | cif/ Adding structures of 7210451 via cif-deposit CGI script. |
7210451.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.