Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7231888
Preview
| Coordinates | 7231888.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H14 N2 O4 |
|---|---|
| Calculated formula | C14 H14 N2 O4 |
| Title of publication | Design of 4-aminobenzoic acid two-component molecular crystals: prediction and experiments |
| Authors of publication | Manin, Alex N.; Drozd, Ksenia V.; Churakov, Andrei V.; Perlovich, German L. |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 13 |
| Pages of publication | 2119 |
| a | 26.744 ± 0.002 Å |
| b | 3.866 ± 0.0003 Å |
| c | 24.352 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2517.8 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0398 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.0898 |
| Weighted residual factors for all reflections included in the refinement | 0.0937 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 223637 (current) | 2019-11-07 | cif/ Updating files of 7231888, 7231889, 7231890, 7231891, 7231892 Original log message: Adding full bibliography for 7231888--7231892.cif. |
7231888.cif |
| 212203 | 2018-11-28 | cif/ Adding structures of 7231888, 7231889, 7231890, 7231891, 7231892 via cif-deposit CGI script. |
7231888.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.