Information card for entry 4111827

Structure parameters

• Formula: C34 H43 B2 N3
• Calculated formula: C34 H43 B2 N3
• SMILES: N1(B(N([C]N(B1c1ccccc1)C1CCCCC1)C1CCCCC1)c1ccccc1)c1c(cc(cc1C)C)C
• Title of publication: Stable Planar Six-π-Electron Six-Membered N-Heterocyclic Carbenes with Tunable Electronic Properties
• Authors of publication: Carsten Präsang; Bruno Donnadieu; Guy Bertrand
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 10182 - 10183
• a: 13.95 ± 0.0013 Å
• b: 19.151 ± 0.0018 Å
• c: 22.413 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5987.8 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No