Information card for entry 2204462

Structure parameters

• Chemical name: 1,4-Bis(1H-benzotriazol-1-ylmethyl))benzene tetrahydrate
• Formula: C20 H24 N6 O4
• Calculated formula: C20 H24 N6 O4
• SMILES: c1ccc2c(c1)n(nn2)Cc1ccc(cc1)Cn1nnc2c1cccc2.O.O.O.O
• Title of publication: 1,4-Bis(1<i>H</i>-benzotriazol-1-ylmethyl)benzene tetrahydrate
• Authors of publication: Yue-Peng Cai; Guo-Bi Li; Guang-Ping He; Cheng-Yong Su; An-Wu Xu; Chi Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o2062 - o2064
• a: 4.8087 ± 0.0017 Å
• b: 12.043 ± 0.004 Å
• c: 18.481 ± 0.006 Å
• α: 90°
• β: 91.16 ± 0.008°
• γ: 90°
• Cell volume: 1070 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.1399
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1876
• Weighted residual factors for all reflections included in the refinement: 0.2277
• Goodness-of-fit parameter for all reflections included in the refinement: 0.888
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes