Information card for entry 4087172

Structure parameters

• Formula: C46 H36 B2 Cl2 N2
• Calculated formula: C46 H36 B2 Cl2 N2
• SMILES: Cl[B@@]1([n]2c(C(=C1c1ccccc1)c1ccccc1)c([n]1c(c2C)C(=C(c2ccccc2)[B@@]1(Cl)c1ccccc1)c1ccccc1)C)c1ccccc1.Cl[B@]1([n]2c(C(=C1c1ccccc1)c1ccccc1)c([n]1c(c2C)C(=C(c2ccccc2)[B@]1(Cl)c1ccccc1)c1ccccc1)C)c1ccccc1
• Title of publication: Zirconocene-Based Methods for the Preparation of BN-Indenes: Application to the Synthesis of 1,5-Dibora-4a,8a-diaza-1,2,3,5,6,7-hexaaryl-4,8-dimethyl-s-indacenes
• Authors of publication: Morgan, Matthew M.; Patrick, Evan A.; Rautiainen, J. Mikko; Tuononen, Heikki M.; Piers, Warren E.; Spasyuk, Denis M.
• Journal of publication: Organometallics
• Year of publication: 2017
• a: 14.4818 ± 0.0003 Å
• b: 14.8376 ± 0.0003 Å
• c: 15.0664 ± 0.0005 Å
• α: 112.965 ± 0.001°
• β: 113.358 ± 0.001°
• γ: 100.989 ± 0.001°
• Cell volume: 2497.76 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No