Information card for entry 2105618

Structure parameters

• Chemical name: 3-hydroxy-5-methyl-4-(3'-methylpyrazol-5'-yl)pyrazole
• Formula: C8 H10 N4 O
• Calculated formula: C8 H10 N4 O
• SMILES: Oc1n[nH]c(c1c1[nH]nc(c1)C)C
• Title of publication: Self-assembly of N<i>H</i>-pyrazoles <i>via</i> intermolecular N—H···N hydrogen bonds
• Authors of publication: Bertolasi, Valerio; Gilli, Paola; Ferretti, Valeria; Gilli, Gastone; Fernàndez-Castaño, Cristina
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 6
• Pages of publication: 985 - 993
• a: 16.409 ± 0.003 Å
• b: 7.619 ± 0.001 Å
• c: 13.544 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1693.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1142
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.1863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No