Information card for entry 4087173

Structure parameters

• Formula: C46 H36 B2 Cl2 N2
• Calculated formula: C46 H36 B2 Cl2 N2
• SMILES: Cl[B@]1(C(=C(c2c(C)[n]3[B@](C(=C(c3c(C)[n]12)c1ccccc1)c1ccccc1)(c1ccccc1)Cl)c1ccccc1)c1ccccc1)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: 6.22 ± 0.0002 Å
• b: 18.284 ± 0.0004 Å
• c: 16.287 ± 0.0005 Å
• α: 90 ± 0.0015°
• β: 96.712 ± 0.0013°
• γ: 90 ± 0.0015°
• Cell volume: 1839.57 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0747
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1554
• Weighted residual factors for all reflections included in the refinement: 0.1836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.217
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No