Information card for entry 4068223

Structure parameters

• Formula: C34 H53 B N2
• Calculated formula: C34 H53 B N2
• SMILES: [B](c1[n+](c(n(c1)c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)(CC)(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: 9.6164 ± 0.0004 Å
• b: 15.3033 ± 0.0006 Å
• c: 22.2044 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3267.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.1546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No