Information card for entry 4068225

Structure parameters

• Formula: C33 H48 B F3 N2 O3 S
• Calculated formula: C33 H48 B F3 N2 O3 S
• SMILES: [B](OS(=O)(=O)C(F)(F)F)(c1[n+](c(n(c1)c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)(CC)CC
• Title of publication: From Anionic N-Heterocyclic Dicarbenes to Abnormal Carbene‒Borane Complexes: A Logical Synthetic Route
• Authors of publication: Wang, Yuzhong; Abraham, Mariham Y.; Gilliard, Robert J.; Wei, Pingrong; Smith, Jared C.; Robinson, Gregory H.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 3
• Pages of publication: 791
• a: 10.425 ± 0.003 Å
• b: 10.804 ± 0.004 Å
• c: 17.325 ± 0.008 Å
• α: 97.41 ± 0.006°
• β: 102.396 ± 0.006°
• γ: 109.684 ± 0.004°
• Cell volume: 1751 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1095
• Residual factor for significantly intense reflections: 0.0879
• Weighted residual factors for significantly intense reflections: 0.2146
• Weighted residual factors for all reflections included in the refinement: 0.2331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No