Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7232057
Preview
| Coordinates | 7232057.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H10 Cl N3 O3 |
|---|---|
| Calculated formula | C10 H10 Cl N3 O3 |
| Title of publication | Substituent effects in solid-state assembly of activated benzotriazoles |
| Authors of publication | Wenholz, Daniel S.; Bhadbhade, Mohan; Kandemir, Hakan; Ho, Junming; Kumar, Naresh; Black, David StC. |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 5 |
| Pages of publication | 835 |
| a | 4.669 ± 0.005 Å |
| b | 8.554 ± 0.008 Å |
| c | 28.15 ± 0.03 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1124 ± 2 Å3 |
| Cell temperature | 149.59 K |
| Ambient diffraction temperature | 149.59 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.087 |
| Residual factor for significantly intense reflections | 0.0634 |
| Weighted residual factors for significantly intense reflections | 0.1382 |
| Weighted residual factors for all reflections included in the refinement | 0.1478 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| 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. |
7232057.cif |
| 223552 | 2019-11-07 | cif/ Updating files of 7232053, 7232054, 7232055, 7232056, 7232057, 7232058, 7232059 Original log message: Adding full bibliography for 7232053--7232059.cif. |
7232057.cif |
| 212741 | 2018-12-22 | cif/ Adding structures of 7232053, 7232054, 7232055, 7232056, 7232057, 7232058, 7232059 via cif-deposit CGI script. |
7232057.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.