Information card for entry 2210915

Structure parameters

• Formula: C13 H10 N6 O2
• Calculated formula: C13 H10 N6 O2
• SMILES: c12ccccc1nnn2OCOn1c2ccccc2nn1
• Title of publication: Bis(benzotriazol-1-yloxy)methane
• Authors of publication: Xu, Shi-Hai; Li, Yu-Xia; Liao, Xiao-Jian; Dong, Fang-Fang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4981 - o4982
• a: 7.9369 ± 0.0008 Å
• b: 23.343 ± 0.002 Å
• c: 7.9678 ± 0.0009 Å
• α: 90°
• β: 119.385 ± 0.002°
• γ: 90°
• Cell volume: 1286.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0992
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes