Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7207534
Preview
| Coordinates | 7207534.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H11 N3 O7 |
|---|---|
| Calculated formula | C11 H11 N3 O7 |
| SMILES | N1CCCC1=O.c1c(cc(cc1N(=O)=O)N(=O)=O)C(=O)O |
| Title of publication | Synthon preferences in cocrystals of cis-carboxamides:carboxylic acids |
| Authors of publication | Moragues-Bartolome, Alaina M.; Jones, William; Cruz-Cabeza, Aurora J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 7 |
| Pages of publication | 2552 |
| a | 11.4528 ± 0.0005 Å |
| b | 6.3801 ± 0.0003 Å |
| c | 17.643 ± 0.001 Å |
| α | 90° |
| β | 90.489 ± 0.002° |
| γ | 90° |
| Cell volume | 1289.13 ± 0.11 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0496 |
| Residual factor for significantly intense reflections | 0.0384 |
| Weighted residual factors for significantly intense reflections | 0.0934 |
| Weighted residual factors for all reflections included in the refinement | 0.1007 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7207534.cif |
| 180406 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/75. |
7207534.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7207534.cif |
| 52030 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 7207533, 7207534, 7207535, 7207536, 7207537, 7207538 via cif-deposit CGI script. |
7207534.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.