Information card for entry 7129765

Structure parameters

• Formula: C28 H42 B Br N2 O2
• Calculated formula: C28 H42 B Br N2 O2
• 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: 16.517 ± 0.01 Å
• b: 20.453 ± 0.009 Å
• c: 8.264 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2792 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No