Information card for entry 4087174

Structure parameters

• Formula: C62 H68 B2 N2
• Calculated formula: C62 H68 B2 N2
• SMILES: N12C(=C3N(C(=C1C(c1ccc(C(C)(C)C)cc1)=C(B2c1ccccc1)c1ccc(cc1)C(C)(C)C)C)B(C(=C3c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)c1ccccc1)C
• 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: 10.806 ± 0.0004 Å
• b: 12.358 ± 0.0003 Å
• c: 21.034 ± 0.0007 Å
• α: 88.301 ± 0.002°
• β: 79.267 ± 0.001°
• γ: 68.171 ± 0.002°
• Cell volume: 2559.46 ± 0.15 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1066
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1933
• Weighted residual factors for all reflections included in the refinement: 0.2449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No