Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7228308
Preview
| Coordinates | 7228308.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H7 Cl N2 O S |
|---|---|
| Calculated formula | C9 H7 Cl N2 O S |
| Title of publication | Complex Electronic interplay of -hole and π-hole interactions in crystals of halogen substituted 1,3,4-oxadiazol-2(3H)-thiones |
| Authors of publication | shukla, rahul; Khan, Imtiaz; Ibrar, Aliya; Simpson, Jim; Chopra, Deepak |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| a | 12.786 ± 0.0005 Å |
| b | 12.8784 ± 0.0005 Å |
| c | 13.352 ± 0.0006 Å |
| α | 90° |
| β | 116.878 ± 0.002° |
| γ | 90° |
| Cell volume | 1961.07 ± 0.14 Å3 |
| Cell temperature | 91 ± 2 K |
| Ambient diffraction temperature | 91 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0535 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.1104 |
| Weighted residual factors for all reflections included in the refinement | 0.116 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7228308.cif |
| 196955 | 2017-05-25 | cif/ Adding structures of 7228307, 7228308, 7228309, 7228310 via cif-deposit CGI script. |
7228308.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.