Information card for entry 7129768

Structure parameters

• Formula: C29 H42 B F3 N2 O3 S
• Calculated formula: C29 H42 B F3 N2 O3 S
• SMILES: S(=O)(=O)(O[BH2]=C1N(c2c(C(C)C)cccc2C(C)C)CCCN1c1c(C(C)C)cccc1C(C)C)C(F)(F)F
• Title of publication: Substitution at sp3 boron of a six-membered NHC·BH3: convenient access to a dihydroxyborenium cation
• Authors of publication: Kundu, Gargi; Ajithkumar, V. S.; Raj, K. Vipin; Vanka, Kumar; Tothadi, Srinu; Sen, Sakya S.
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 9.601 ± 0.006 Å
• b: 9.604 ± 0.006 Å
• c: 18.081 ± 0.011 Å
• α: 97.88 ± 0.02°
• β: 90.02 ± 0.02°
• γ: 108.16 ± 0.03°
• Cell volume: 1567.6 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1096
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1627
• Weighted residual factors for all reflections included in the refinement: 0.1912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No