Information card for entry 4089598

Structure parameters

• Formula: C59 H49 B N2
• Calculated formula: C59 H49 B N2
• SMILES: [B]1(C(=C(C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(=C1N(C=CN1C)C)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: 25.895 ± 0.0012 Å
• b: 17.5143 ± 0.0007 Å
• c: 9.6975 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4398.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No