Information card for entry 7711060

Structure parameters

• Formula: C37 H56 B N2 O2
• Calculated formula: C37 H56 B N2 O2
• Title of publication: Versatile chemistry of six-membered NHC with boranes: bromination at sp3 borane, activation of B–H bond of HBpin, and ring expansion of NHC
• Authors of publication: Kundu, Gargi; Dixit, Ruchi; Tothadi, Srinu; Vanka, Kumar; Sen, Sakya Singha
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 9.764 ± 0.002 Å
• b: 17.218 ± 0.003 Å
• c: 20.843 ± 0.005 Å
• α: 90°
• β: 102.176 ± 0.008°
• γ: 90°
• Cell volume: 3425.2 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0847
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1453
• Weighted residual factors for all reflections included in the refinement: 0.1601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No