Information card for entry 1552980

Structure parameters

• Formula: C16 H13 F3 N2 O
• Calculated formula: C16 H13 F3 N2 O
• SMILES: O(c1cc2n(c3ccc(cc3)C(F)(F)F)cnc2cc1)CC
• 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: 9.805 ± 0.002 Å
• b: 9.3144 ± 0.0019 Å
• c: 15.513 ± 0.003 Å
• α: 90°
• β: 97.91 ± 0.03°
• γ: 90°
• Cell volume: 1403.3 ± 0.5 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• 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: 0.07
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.1652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No