Information card for entry 7129766

Structure parameters

• Formula: C28 H41 B N4 O6
• Calculated formula: C28 H41 B N4 O6
• Title of publication: Substitution at sp3 boron of a six-membered NHC·BH3: convenient access to a dihydroxyborenium cation
• Authors of publication: Kundu, Gargi; Ajithkumar, V. S.; Raj, K. Vipin; Vanka, Kumar; Tothadi, Srinu; Sen, Sakya S.
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 18.736 ± 0.003 Å
• b: 8.3227 ± 0.0019 Å
• c: 18.866 ± 0.003 Å
• α: 90°
• β: 96.145 ± 0.005°
• γ: 90°
• Cell volume: 2924.9 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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 all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1651
• Weighted residual factors for all reflections included in the refinement: 0.182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No