Information card for entry 7711057

Structure parameters

• Formula: C56 H82 B2 Br3 N4
• Calculated formula: C56 H82 B2 Br3 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: 10.529 ± 0.005 Å
• b: 19.135 ± 0.01 Å
• c: 13.705 ± 0.006 Å
• α: 90°
• β: 99.104 ± 0.014°
• γ: 90°
• Cell volume: 2726 ± 2 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: 0.0688
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1571
• Weighted residual factors for all reflections included in the refinement: 0.1669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No