Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7240056
Preview
| Coordinates | 7240056.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H15 N3 O5 |
|---|---|
| Calculated formula | C15 H15 N3 O5 |
| SMILES | C(c1ccccc1)(CC(=O)O)C(=O)O.O=C(N)c1nccnc1 |
| Title of publication | Systematic comparison of racemic and enantiopure multicomponent crystals of phenylsuccinic acid—the role of chirality |
| Authors of publication | Odounga Odounga, Jean-Eudes; Báthori, Nikoletta B. |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 5.7726 ± 0.0012 Å |
| b | 7.9815 ± 0.0016 Å |
| c | 16.594 ± 0.003 Å |
| α | 99.36 ± 0.03° |
| β | 99.28 ± 0.03° |
| γ | 97.44 ± 0.03° |
| Cell volume | 734.9 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0553 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.0898 |
| Weighted residual factors for all reflections included in the refinement | 0.0971 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 249106 (current) | 2020-03-06 | cif/ Adding structures of 7240054, 7240055, 7240056, 7240057, 7240058, 7240059, 7240060, 7240061, 7240062, 7240063, 7240064 via cif-deposit CGI script. |
7240056.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.