Information card for entry 2209326

Structure parameters

• Chemical name: 4-{3,5-Dimethyl-4-[(E)-(4-methylphenyl)diazenyl]-1H-pyrazol-1-yl}benzonitrile
• Formula: C19 H17 N5
• Calculated formula: C19 H17 N5
• SMILES: N#Cc1ccc(n2nc(C)c(/N=N/c3ccc(cc3)C)c2C)cc1
• Title of publication: 4-{3,5-Dimethyl-4-[(<i>E</i>)-(4-methylphenyl)diazenyl]-1<i>H</i>-pyrazol-1-yl}benzonitrile
• Authors of publication: Bustos, Carlos; Schott, Eduardo; Mac-Leod-Carey, Desmond A.; Ibañez, Andres; Alvarez-Thon, Luis
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2499 - o2501
• a: 9.3464 ± 0.0018 Å
• b: 9.4021 ± 0.0018 Å
• c: 10.422 ± 0.002 Å
• α: 108.58 ± 0.003°
• β: 98.301 ± 0.004°
• γ: 103.722 ± 0.004°
• Cell volume: 818.9 ± 0.3 ų
• Cell temperature: 273 K
• Ambient diffraction temperature: 273 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.127
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes