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Information card for entry 7232111
Preview
| Coordinates | 7232111.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 4-chlorobenzonitrile oxide |
|---|---|
| Chemical name | 4-chlorobenzonitrile-N-oxide |
| Formula | C3.5 H2 Cl0.5 N0.5 O0.5 |
| Calculated formula | C3.5 H2 Cl0.5 N0.5 O0.5 |
| Title of publication | Intramolecular geometry and intermolecular interactions of the CNO group of crystalline benzonitrile oxides: a comparison with phenyl cyanates, phenyl isocyanates, and phenyl azides |
| Authors of publication | Dhami, Jaya K.; Idzorek, Kiersten M.; Johnson, Ryan B.; Van Auken, Kaitlyn S.; Ojala, William H. |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 5 |
| Pages of publication | 908 |
| a | 4.5995 ± 0.0004 Å |
| b | 7.7964 ± 0.0007 Å |
| c | 9.3711 ± 0.0008 Å |
| α | 90° |
| β | 101.201 ± 0.001° |
| γ | 90° |
| Cell volume | 329.64 ± 0.05 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.0269 |
| Residual factor for significantly intense reflections | 0.0244 |
| Weighted residual factors for significantly intense reflections | 0.0675 |
| Weighted residual factors for all reflections included in the refinement | 0.0698 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| 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. |
7232111.cif |
| 223545 | 2019-11-07 | cif/ Updating files of 7232108, 7232109, 7232110, 7232111 Original log message: Adding full bibliography for 7232108--7232111.cif. |
7232111.cif |
| 212928 | 2019-01-11 | cif/ Adding structures of 7232108, 7232109, 7232110, 7232111 via cif-deposit CGI script. |
7232111.cif |
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Users of the data should acknowledge the original authors of the
structural data.