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Information card for entry 2012066
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| Coordinates | 2012066.cif |
|---|---|
| Structure factors | 2012066.hkl |
| Original IUCr paper | HTML |
| Formula | C18 H12 Cl2 N4 O8 |
|---|---|
| Calculated formula | C18 H12 Cl2 N4 O8 |
| SMILES | C(=O)(O)c1c(Cl)ccc(c1)N(=O)=O.c1nccnc1.c1(c(ccc(c1)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 | 10.293 ± 0.004 Å |
| b | 7.276 ± 0.002 Å |
| c | 13.818 ± 0.006 Å |
| α | 90° |
| β | 105.17 ± 0.03° |
| γ | 90° |
| Cell volume | 998.8 ± 0.7 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.072 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for all reflections | 0.07 |
| Weighted residual factors for all reflections included in the refinement | 0.061 |
| Goodness-of-fit parameter for all reflections | 1.33 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.33 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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Users of the data should acknowledge the original authors of the
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