Information card for entry 2236800

Structure parameters

• Chemical name: 2,4,6-Tris(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)-1,3,5-triazine
• Formula: C18 H21 N9
• Calculated formula: C18 H21 N9
• SMILES: n1c(nc(nc1n1nc(cc1C)C)n1nc(cc1C)C)n1nc(cc1C)C
• Title of publication: A second polymorph of 2,4,6-tris(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)-1,3,5-triazine
• Authors of publication: Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3201
• a: 7.184 ± 0.0001 Å
• b: 12.5079 ± 0.0001 Å
• c: 19.9527 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1792.88 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.028
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes