Information card for entry 1545308

Structure parameters

• Chemical name: 1,4-Bis(1<i>H</i>-1,2,4-triazol-1-yl)benzene
• Formula: C10 H8 N6
• Calculated formula: C10 H8 N6
• SMILES: n1(ncnc1)c1ccc(n2ncnc2)cc1
• Title of publication: 1,4-Bis(1<i>H</i>-1,2,4-triazol-1-yl)benzene
• Authors of publication: Du, Ran; Meng, Li; Lu, Li-Ping
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 2
• Pages of publication: x170272
• a: 3.8091 ± 0.0003 Å
• b: 10.2616 ± 0.0009 Å
• c: 11.9768 ± 0.0011 Å
• α: 90°
• β: 96.165 ± 0.003°
• γ: 90°
• Cell volume: 465.44 ± 0.07 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• 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: 0.0542
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes