Information card for entry 8102753

Structure parameters

• 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 ų
• 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