Information card for entry 2214886

Structure parameters

• Chemical name: 1,3,5-Tris(1H-pyrazol-3-yl)benzene
• Formula: C15 H12 N6
• Calculated formula: C15 H12 N6
• SMILES: c1(cc(cc(c1)c1cc[nH]n1)c1cc[nH]n1)c1cc[nH]n1
• Title of publication: 1,3,5-Tris(1<i>H</i>-pyrazol-3-yl)benzene
• Authors of publication: Wen-Xiu Zhao; Yu-Xiang Gao; Shun-Fu Dong; Yan Li; Wei-Ping Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3448 - o3448
• a: 8.183 ± 0.005 Å
• b: 17.128 ± 0.005 Å
• c: 9.173 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1285.7 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• 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: 0.0548
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes