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Information card for entry 2011865
Preview
| Coordinates | 2011865.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C12 H10 Cl2 N4 O4 |
|---|---|
| Calculated formula | C12 H10 Cl2 N4 O4 |
| SMILES | C1([O-])=C(C(=O)C([O-])=C(C1=O)Cl)Cl.c1cc[nH][nH+]1.c1cc[nH][nH+]1 |
| Title of publication | 1:2 Complexes of chloranilic acid with pyrazole and imidazole, and the acetonitrile solvate of a 1:1 complex with imidazole |
| Authors of publication | Ishida, Hiroyuki; Kashino, Setsuo |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 4 |
| Pages of publication | 476 - 479 |
| a | 8.043 ± 0.003 Å |
| b | 5.459 ± 0.003 Å |
| c | 15.74 ± 0.004 Å |
| α | 90° |
| β | 92.73 ± 0.02° |
| γ | 90° |
| Cell volume | 690.3 ± 0.5 Å3 |
| Cell temperature | 292 K |
| Ambient diffraction temperature | 292 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 | 0.053 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for all reflections | 0.079 |
| Weighted residual factors for all reflections included in the refinement | 0.076 |
| Goodness-of-fit parameter for all reflections | 1.43 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.43 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.