Information card for entry 2210877

Structure parameters

• Chemical name: 1,3-Bis(5-methyl-3-phenylpyrazol-1-yl)propan-2-ol
• Formula: C23 H24 N4 O
• Calculated formula: C23 H24 N4 O
• SMILES: OC(Cn1nc(c2ccccc2)cc1C)Cn1nc(cc1C)c1ccccc1
• Title of publication: 1,3-Bis(5-methyl-3-phenylpyrazol-1-yl)propan-2-ol
• Authors of publication: Zhang, Guo-Fang; Yin, Mai-Hua; Dou, Yin-Li; Zhao, Shu-Min; Liu, Hui-Qin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4812 - o4813
• a: 9.8322 ± 0.0019 Å
• b: 12.109 ± 0.002 Å
• c: 17.141 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2040.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0912
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1518
• Weighted residual factors for all reflections included in the refinement: 0.1721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes