Information card for entry 2206507

Structure parameters

• Formula: C17 H19 N5
• Calculated formula: C17 H19 N5
• SMILES: n1(ncnc1)Cc1cc(cc(c1)C(C#N)(C)C)C(C#N)(C)C
• Title of publication: 2-[3-(2-Cyano-2-propyl)-5-(1,2,4-triazol-1-yl)phenyl]-2-methylpropiononitrile
• Authors of publication: Tang, Gu-Ping; Gu, Jian-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2330 - o2331
• a: 17.9107 ± 0.0008 Å
• b: 11.2522 ± 0.0003 Å
• c: 18.9011 ± 0.0007 Å
• α: 90°
• β: 121.181 ± 0.001°
• γ: 90°
• Cell volume: 3258.9 ± 0.2 ų
• Cell temperature: 295 ± 1 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes