Information card for entry 2241689

Structure parameters

• Chemical name: 1,3-Bis(1<i>H</i>-benzotriazol-1-ylmethyl)benzene
• Formula: C20 H16 N6
• Calculated formula: C20 H16 N6
• SMILES: c1(cccc(c1)Cn1c2c(nn1)cccc2)Cn1c2c(nn1)cccc2
• Title of publication: Crystal structure of 1,3-bis(1<i>H</i>-benzotriazol-1-ylmethyl)benzene
• Authors of publication: Macías, Mario A.; Nuñez-Dallos, Nelson; Hurtado, John; Suescun, Leopoldo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 6
• Pages of publication: 815 - 818
• a: 9.305 ± 0.0005 Å
• b: 9.4479 ± 0.0005 Å
• c: 19.5429 ± 0.0009 Å
• α: 90°
• β: 99.205 ± 0.002°
• γ: 90°
• Cell volume: 1695.94 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.084
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.418
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes