Information card for entry 4089597

Structure parameters

• Formula: C65 H55 B N2
• Calculated formula: C65 H55 B N2
• SMILES: [B]1(C2(C(=C(C1(C(=C2c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(=C1N(C=CN1C)C)c1ccccc1.c1ccccc1.c1ccccc1
• 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: 10.527 ± 0.005 Å
• b: 10.611 ± 0.006 Å
• c: 22.905 ± 0.011 Å
• α: 102.47 ± 0.03°
• β: 95.65 ± 0.02°
• γ: 103.66 ± 0.03°
• Cell volume: 2397 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0965
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No