Information card for entry 1511985

Structure parameters

• Common name: pyrazole
• Chemical name: pyrazole
• Formula: C3 H4 N2
• Calculated formula: C3 H4 N2
• SMILES: n1[nH]ccc1
• 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: 6.8805 ± 0.0008 Å
• b: 12.6682 ± 0.0017 Å
• c: 8.209 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 715.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Ambient diffracton pressure: 250000 kPa
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No