Information card for entry 1511988

Structure parameters

• Common name: pyrazole
• Chemical name: pyrazole
• Formula: C3 H4 N2
• Calculated formula: C3 H4 N2
• SMILES: c1n[nH]cc1
• Title of publication: Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole
• Authors of publication: Sikora, Magdalena; Katrusiak, Andrzej
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2013
• Journal volume: 117
• Journal issue: 20
• Pages of publication: 10661
• a: 6.612 ± 0.003 Å
• b: 12.385 ± 0.009 Å
• c: 8.099 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 663.2 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Ambient diffracton pressure: 900000 kPa
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P n a b
• Hall space group symbol: -P 2bc 2n
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.325
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No