Information card for entry 2311334

Structure parameters

• Chemical name: 4-[(1-Benzyl-1<i>H</i>-1,2,3-triazol-4-yl)methoxy]benzene-1,2-dicarbonitrile
• Formula: C18 H13 N5 O
• Calculated formula: C18 H13 N5 O
• SMILES: O(Cc1nnn(c1)Cc1ccccc1)c1cc(c(cc1)C#N)C#N
• Title of publication: 4-[(1-Benzyl-1H-1,2,3-triazol-4-yl)meth-oxy]benzene-1,2-dicarbo-nitrile: crystal structure, Hirshfeld surface analysis and energy-minimization calculations.
• Authors of publication: Shamsudin, Norzianah; Tan, Ai Ling; Young, David J.; Jotani, Mukesh M.; Otero-de-la-Roza, A; Tiekink, Edward R. T.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2016
• Journal volume: 72
• Journal issue: Pt 4
• Pages of publication: 563 - 569
• a: 5.2454 ± 0.0005 Å
• b: 15.386 ± 0.0014 Å
• c: 19.042 ± 0.003 Å
• α: 90°
• β: 90.927 ± 0.01°
• γ: 90°
• Cell volume: 1536.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1146
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No