Information card for entry 4133027

Structure parameters

• Formula: C42 H80 B4 K2 N6 O8
• Calculated formula: C42 H80 B4 K2 N6 O8
• SMILES: B1(B(B(B(N(C)C)[N]2(c3ccccc3)[K]345([N]1(c1ccccc1)[K]1672[O]2CC[O]7CC[O]6CC[O]1CC2)[O]1CC[O]3CC[O]4CC[O]5CC1)N(C)C)N(C)C)N(C)C.CCCCCC
• 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: 10.4493 ± 0.0003 Å
• b: 17.1573 ± 0.0005 Å
• c: 14.9166 ± 0.0005 Å
• α: 90°
• β: 106.791 ± 0.0012°
• γ: 90°
• Cell volume: 2560.25 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1015
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No