Information card for entry 2023183

Structure parameters

• Chemical name: 3,5-Diamino-4-benzyl-1<i>H</i>-pyrazole
• Formula: C10 H12 N4
• Calculated formula: C10 H12 N4
• Title of publication: Chiral <i>versus</i> achiral crystal structures of 4-benzyl-1<i>H</i>-pyrazole and its 3,5-di-amino derivative.
• Authors of publication: Hayward, Emily R.; Zeller, Matthias; Mezei, Gellert
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 7
• Pages of publication: 800 - 805
• a: 17.41 ± 0.002 Å
• b: 4.7271 ± 0.0007 Å
• c: 11.4664 ± 0.0015 Å
• α: 90°
• β: 98.247 ± 0.006°
• γ: 90°
• Cell volume: 933.9 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.043
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No