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Information card for entry 7232852
Preview
| Coordinates | 7232852.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | CmpCl |
|---|---|
| Chemical name | 4-Chlorobenzene-N-3-pyridylcarbamate |
| Formula | C12 H9 Cl N2 O2 |
| Calculated formula | C12 H9 Cl N2 O2 |
| Title of publication | Monohalogenated carbamates where hydrogen bonding rules without halogen bonding: is there a link between poor carbamate crystal growth and Z′ > 1? |
| Authors of publication | Mocilac, Pavle; Gallagher, John F. |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 27 |
| Pages of publication | 4048 |
| a | 12.9792 ± 0.0003 Å |
| b | 3.8079 ± 0.0001 Å |
| c | 23.0781 ± 0.0006 Å |
| α | 90° |
| β | 95.036 ± 0.002° |
| γ | 90° |
| Cell volume | 1136.2 ± 0.05 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0556 |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for significantly intense reflections | 0.1212 |
| Weighted residual factors for all reflections included in the refinement | 0.1285 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7232852.cif |
| 223504 | 2019-11-07 | cif/ Updating files of 7232844, 7232845, 7232846, 7232847, 7232848, 7232849, 7232850, 7232851, 7232852 Original log message: Adding full bibliography for 7232844--7232852.cif. |
7232852.cif |
| 215618 | 2019-05-31 | cif/ Adding structures of 7232844, 7232845, 7232846, 7232847, 7232848, 7232849, 7232850, 7232851, 7232852 via cif-deposit CGI script. |
7232852.cif |
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Users of the data should acknowledge the original authors of the
structural data.