Information card for entry 4087167

Structure parameters

• Formula: C29 H24 Cl N Zr
• Calculated formula: C29 H24 Cl N Zr
• SMILES: C1(=C(c2cccc[n]2[Zr]234567891([cH]1[cH]5[cH]4[cH]3[cH]21)([cH]1[cH]9[cH]8[cH]7[cH]61)Cl)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: 14.7014 ± 0.0007 Å
• b: 20.2371 ± 0.0015 Å
• c: 7.7474 ± 0.0004 Å
• α: 90°
• β: 104.29 ± 0.004°
• γ: 90°
• Cell volume: 2233.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0422
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No