Information card for entry 7129764

Structure parameters

• Formula: C28 H41 B I2 N2
• Calculated formula: C28 H41 B I2 N2
• 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: 9.5036 ± 0.0004 Å
• b: 19.9724 ± 0.0006 Å
• c: 16.054 ± 0.0006 Å
• α: 90°
• β: 103.245 ± 0.001°
• γ: 90°
• Cell volume: 2966.15 ± 0.19 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.222
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No