Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2012065
Preview
| Coordinates | 2012065.cif |
|---|---|
| Structure factors | 2012065.hkl |
| Original IUCr paper | HTML |
| Formula | C18 H12 Cl2 N4 O8 |
|---|---|
| Calculated formula | C18 H12 Cl2 N4 O8 |
| SMILES | c1(c(cc(cc1)N(=O)=O)Cl)C(=O)O.c1cnccn1.c1(c(cc(cc1)N(=O)=O)Cl)C(=O)O |
| Title of publication | 2:1 Complexes of 2-chloro-4-nitrobenzoic acid and 2-chloro-5-nitrobenzoic acid with pyrazine |
| Authors of publication | Ishida, Hiroyuki; Rahman, Bilkish; Kashino, Setsuo |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 7 |
| Pages of publication | 876 - 879 |
| a | 3.828 ± 0.0005 Å |
| b | 12.7738 ± 0.0016 Å |
| c | 21.203 ± 0.003 Å |
| α | 90° |
| β | 91.118 ± 0.014° |
| γ | 90° |
| Cell volume | 1036.6 ± 0.2 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 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 | 0.077 |
| Residual factor for significantly intense reflections | 0.057 |
| Weighted residual factors for all reflections | 0.074 |
| Weighted residual factors for all reflections included in the refinement | 0.063 |
| Goodness-of-fit parameter for all reflections | 1.38 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.38 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
Version history
Version history is temporarily not available due to server issues.
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.