Information card for entry 4089599

Structure parameters

• Formula: C46 H45 B N2
• Calculated formula: C46 H45 B N2
• SMILES: [B]1(C(=C(C(=C(C(=C1c1ccccc1)c1ccccc1)C)C)c1ccccc1)c1ccccc1)(c1c(cc(cc1C)C)C)=C1N(C=CN1C)C
• Title of publication: Ring Expansion of 7-Boranorbornadienes by Coordination with an N-Heterocyclic Carbene
• Authors of publication: Braunschweig, Holger; Maier, Jonathan; Radacki, Krzysztof; Wahler, Johannes
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 21
• Pages of publication: 6353
• a: 12.2893 ± 0.0011 Å
• b: 10.7063 ± 0.0008 Å
• c: 27.045 ± 0.002 Å
• α: 90°
• β: 95.036 ± 0.003°
• γ: 90°
• Cell volume: 3544.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0604
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No