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Information card for entry 1551669
Preview
| Coordinates | 1551669.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H10 Cl2 N2 O4 |
|---|---|
| Calculated formula | C11 H10 Cl2 N2 O4 |
| SMILES | C1(C(=O)C(=C(C(=O)C=1[O-])Cl)O)Cl.c1c([nH][nH+]c1C)C |
| Title of publication | The Molecular and Crystal Structure of 3,5-Dimethylpyrazole with Chloranilic Acid Adduct |
| Authors of publication | MARFO-OWUSU, Emmanuel; THOMPSON, Amber |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2014 |
| Journal volume | 30 |
| Journal issue | 0 |
| Pages of publication | 45 |
| a | 10.6747 ± 0.0001 Å |
| b | 9.4204 ± 0.0001 Å |
| c | 13.6237 ± 0.0002 Å |
| α | 90° |
| β | 108.297 ± 0.0014° |
| γ | 90° |
| Cell volume | 1300.73 ± 0.03 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0272 |
| Residual factor for significantly intense reflections | 0.0265 |
| Weighted residual factors for all reflections | 0.0753 |
| Weighted residual factors for significantly intense reflections | 0.0746 |
| Weighted residual factors for all reflections included in the refinement | 0.0753 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0005 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216280 (current) | 2019-06-20 | cif/ Adding structures of 1551669 via cif-deposit CGI script. |
1551669.cif |
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Users of the data should acknowledge the original authors of the
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