Information card for entry 7711061

Structure parameters

• Formula: C46 H55 B N2 O4
• Calculated formula: C46 H55 B N2 O4
• SMILES: O1c2ccccc2O[B]21Oc1ccccc1O2.[N+]1(=CN(c2c(cccc2C(C)C)C(C)C)CCC1)c1c(C(C)C)cccc1C(C)C.c1ccccc1
• 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: 18.245 ± 0.007 Å
• b: 12.362 ± 0.005 Å
• c: 18.528 ± 0.007 Å
• α: 90°
• β: 106.59 ± 0.01°
• γ: 90°
• Cell volume: 4005 ± 3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0839
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No