Information card for entry 2221349

Structure parameters

• Chemical name: 1,4-Bis[(1<i>H</i>-pyrazol-1-yl)methyl]benzene dihydrate
• Formula: C14 H18 N4 O2
• Calculated formula: C14 H18 N4 O2
• SMILES: c1cnn(c1)Cc1ccc(cc1)Cn1cccn1.O.O
• Title of publication: 1,4-Bis[(1<i>H</i>-pyrazol-1-yl)methyl]benzene dihydrate
• Authors of publication: Shi, Ai-E; Hou, Yan-Jun; Zhang, Yi-Ming; Hou, Guang-Feng; Gao, Jin-Sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o690
• a: 4.68 ± 0.002 Å
• b: 18.64 ± 0.008 Å
• c: 16.974 ± 0.01 Å
• α: 90°
• β: 91.15 ± 0.02°
• γ: 90°
• Cell volume: 1480.4 ± 1.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• 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: 0.1128
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes