Information card for entry 7711058

Structure parameters

• Formula: C36 H55 B N2
• Calculated formula: C36 H55 B N2
• 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: 19.1631 ± 0.0019 Å
• b: 19.543 ± 0.002 Å
• c: 8.3341 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3121.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0771
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1609
• Weighted residual factors for all reflections included in the refinement: 0.1717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No