Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7228111
Preview
| Coordinates | 7228111.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 4-Bromo 3-nitrobenzoic acid |
|---|---|
| Formula | C7 H4 Br N O4 |
| Calculated formula | C7 H4 Br N O4 |
| Title of publication | Reorganized, weak C‒H⋯O interactions directly modify the mechanical properties and compaction performance of a series of nitrobenzoic acids |
| Authors of publication | Singaraju, Aditya B.; Nguyen, Kyle; Swenson, Dale C.; Iyer, Mamta; Haware, Rahul V.; Stevens, Lewis L. |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| a | 7.4417 ± 0.0007 Å |
| b | 5.7471 ± 0.0006 Å |
| c | 18.9993 ± 0.0019 Å |
| α | 90° |
| β | 101.045 ± 0.005° |
| γ | 90° |
| Cell volume | 797.51 ± 0.14 Å3 |
| Cell temperature | 190 ± 2 K |
| Ambient diffraction temperature | 190 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0183 |
| Residual factor for significantly intense reflections | 0.0163 |
| Weighted residual factors for significantly intense reflections | 0.0378 |
| Weighted residual factors for all reflections included in the refinement | 0.0384 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 195767 (current) | 2017-04-26 | cif/ Adding structures of 7228111, 7228112 via cif-deposit CGI script. |
7228111.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.