Information card for entry 4133024

Structure parameters

• Formula: C20 H34 B4 N6
• Calculated formula: C20 H34 B4 N6
• SMILES: B1(N(B(B(N(B1N(C)C)c1ccccc1)N(C)C)N(C)C)c1ccccc1)N(C)C
• Title of publication: Zwitterionic Inorganic Benzene Valence Isomer with σ-Bonding between Two π-Orbitals.
• Authors of publication: Su, Bochao; Ota, Kei; Xu, Kai; Hirao, Hajime; Kinjo, Rei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 38
• Pages of publication: 11921 - 11925
• a: 16.6605 ± 0.0006 Å
• b: 12.2075 ± 0.0003 Å
• c: 11.3131 ± 0.0004 Å
• α: 90°
• β: 95.0619 ± 0.0013°
• γ: 90°
• Cell volume: 2291.92 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0979
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No