Information card for entry 1552979

Structure parameters

• Formula: C17 H17 F3 N2 O3 S
• Calculated formula: C17 H17 F3 N2 O3 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.n1(c[n+](c2c1ccc(c2)C)c1ccc(cc1)C)C
• Title of publication: Direct cleavage of the NN bond of azobenzenes by MeOTf leading to N-arylbenzimidazoles
• Authors of publication: Yan, Xiaoyu; Yi, Xiangli; Xi, Chanjuan
• Journal of publication: Org. Chem. Front.
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 6
• Pages of publication: 657
• a: 13.555 ± 0.003 Å
• b: 8.9872 ± 0.0018 Å
• c: 15.716 ± 0.003 Å
• α: 90°
• β: 112.99 ± 0.03°
• γ: 90°
• Cell volume: 1762.5 ± 0.7 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1576
• Weighted residual factors for all reflections included in the refinement: 0.1672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No