Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1571371
Preview
| Coordinates | 1571371.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H10 Br0.1 N0.9 O4.8 |
|---|---|
| Calculated formula | C14 H10 Br0.1 N0.9 O4.8 |
| Title of publication | Crystal property engineering using molecular-supramolecular equivalence: mechanical property alteration in hydrogen bonded systems. |
| Authors of publication | Mondal, Saikat; Reddy, C. Malla; Saha, Subhankar |
| Journal of publication | Chemical science |
| Year of publication | 2024 |
| Journal volume | 15 |
| Journal issue | 10 |
| Pages of publication | 3578 - 3587 |
| a | 4.0056 ± 0.0002 Å |
| b | 11.2133 ± 0.0004 Å |
| c | 28.6053 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1284.84 ± 0.09 Å3 |
| Cell temperature | 288 ± 15 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0579 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.1301 |
| Weighted residual factors for all reflections included in the refinement | 0.1362 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 290774 (current) | 2024-04-04 | cif/ Adding structures of 1571370, 1571371, 1571372, 1571373 via cif-deposit CGI script. |
1571371.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.