Information card for entry 2017577

Structure parameters

• Chemical name: 7-Amino-5-methyl-2-phenyl-6-(phenyldiazenyl)pyrazolo[1,5-<i>a</i>]pyrimidine
• Formula: C19 H16 N6
• Calculated formula: C19 H16 N6
• SMILES: Cc1nc2cc(nn2c(c1/N=N/c1ccccc1)N)c1ccccc1
• Title of publication: 7-Amino-5-methyl-2-phenyl-6-(phenyldiazenyl)pyrazolo[1,5-<i>a</i>]pyrimidine crystallizes with <i>Z</i>' = 2: pseudosymmetry and the formation of complex sheets built from N—H···N and C—H···π(arene) hydrogen bonds
• Authors of publication: Portilla, Jaime; Estupiñan, Diego; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o133 - o136
• a: 9.6342 ± 0.0013 Å
• b: 33.216 ± 0.005 Å
• c: 9.747 ± 0.003 Å
• α: 90°
• β: 90.237 ± 0.018°
• γ: 90°
• Cell volume: 3119.1 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1359
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes