Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7229218
Preview
| Coordinates | 7229218.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C6 H13 Br Ca0.5 N3 O4 |
|---|---|
| Calculated formula | C6 H13 Br Ca0.5 N3 O4 |
| Title of publication | Ionic co-crystals of enantiopure and racemic histidine with calcium halides |
| Authors of publication | Shemchuk, Oleksii; Degli Esposti, Lorenzo; Grepioni, Fabrizia; Braga, Dario |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| a | 4.8911 ± 0.0006 Å |
| b | 10.0848 ± 0.0012 Å |
| c | 11.8785 ± 0.0013 Å |
| α | 95.772 ± 0.009° |
| β | 96.25 ± 0.009° |
| γ | 103.656 ± 0.01° |
| Cell volume | 561.11 ± 0.12 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1304 |
| Residual factor for significantly intense reflections | 0.0938 |
| Weighted residual factors for significantly intense reflections | 0.2379 |
| Weighted residual factors for all reflections included in the refinement | 0.2683 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7229218.cif |
| 201157 | 2017-09-22 | cif/ Adding structures of 7229218, 7229219, 7229220, 7229221, 7229222, 7229223, 7229224 via cif-deposit CGI script. |
7229218.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.