Information card for entry 7711062

Structure parameters

• Formula: C72 H108.5 B2 N4
• Calculated formula: C72 H108.502 B2 N4
• 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: 9.8912 ± 0.0009 Å
• b: 16.5219 ± 0.0014 Å
• c: 20.764 ± 0.002 Å
• α: 71.46 ± 0.003°
• β: 86.897 ± 0.003°
• γ: 82.86 ± 0.003°
• Cell volume: 3191.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.098
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.1904
• Weighted residual factors for all reflections included in the refinement: 0.2004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No