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Information card for entry 7232845
Preview
| Coordinates | 7232845.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | CmmCl |
|---|---|
| Chemical name | 3-Chlorophenyl-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 | 12.0058 ± 0.0009 Å |
| b | 3.7726 ± 0.0006 Å |
| c | 24.477 ± 0.003 Å |
| α | 90° |
| β | 93.046 ± 0.011° |
| γ | 90° |
| Cell volume | 1107.1 ± 0.2 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | I 1 a 1 |
| Hall space group symbol | I -2ya |
| Residual factor for all reflections | 0.1426 |
| Residual factor for significantly intense reflections | 0.0808 |
| Weighted residual factors for significantly intense reflections | 0.1828 |
| Weighted residual factors for all reflections included in the refinement | 0.233 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| 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. |
7232845.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. |
7232845.cif |
| 215618 | 2019-05-31 | cif/ Adding structures of 7232844, 7232845, 7232846, 7232847, 7232848, 7232849, 7232850, 7232851, 7232852 via cif-deposit CGI script. |
7232845.cif |
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Users of the data should acknowledge the original authors of the
structural data.