Information card for entry 2218226

Structure parameters

• Chemical name: Tris(5-methyl-3-phenyl-1H-pyrazol-1-yl)methane
• Formula: C31 H28 N6
• Calculated formula: C31 H28 N6
• SMILES: n1(nc(cc1C)c1ccccc1)C(n1nc(cc1C)c1ccccc1)n1nc(cc1C)c1ccccc1
• Title of publication: Tris(5-methyl-3-phenyl-1<i>H</i>-pyrazol-1-yl)methane
• Authors of publication: Harding, David J.; Harding, Phimphaka; Plant, Sarah E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o896
• a: 6.678 ± 0.003 Å
• b: 21.73 ± 0.009 Å
• c: 17.831 ± 0.007 Å
• α: 90°
• β: 94.922 ± 0.007°
• γ: 90°
• Cell volume: 2578 ± 1.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes