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Information card for entry 8102753
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| Coordinates | 8102753.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Chemical name | 1,5-dihydro-3,4-dihydroxy-1,5-dimethyl-2-phenyl-pyrazol chloride |
|---|---|
| Formula | C11 H13 Cl N2 O2 |
| Calculated formula | C11 H13 Cl N2 O2 |
| SMILES | [Cl-].Oc1n(c2ccccc2)[n+](c(c1O)C)C |
| Title of publication | Crystal structure of 3,4-dihydroxy-1,5-dimethyl-2-phenylpyrazolium chloride, [C11H13N2O2]Cl |
| Authors of publication | Pascale Lemoine; Bernard Viossat; Pascal Retailleau; Jean Daniel Brion; Alain Bekaert |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2010 |
| Journal volume | 225 |
| Journal issue | 4 |
| Pages of publication | 689 |
| a | 7.15 ± 0.005 Å |
| b | 8.38 ± 0.002 Å |
| c | 10.586 ± 0.002 Å |
| α | 71.8 ± 0.02° |
| β | 84.05 ± 0.05° |
| γ | 87.47 ± 0.05° |
| Cell volume | 599.3 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1253 |
| Residual factor for significantly intense reflections | 0.0488 |
| Weighted residual factors for significantly intense reflections | 0.1462 |
| Weighted residual factors for all reflections included in the refinement | 0.1755 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102753.cif |
| 202018 | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102753.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102753.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102753.cif |
| 13492 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102753 via cif-deposit CGI script. |
8102753.cif |
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Users of the data should acknowledge the original authors of the
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