Information card for entry 4345079

Structure parameters

• Formula: C27 H35 B
• Calculated formula: C27 H35 B
• SMILES: C1(=CC=C(C1)C(C)(C)C)B(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Planar-Chiral 1,1'-Diboryl Metallocenes: Diastereoselective Synthesis from Boryl Cyclopentadienides and Spin Density Analysis of a Diborylcobaltocene.
• Authors of publication: Lerayer, Emmanuel; Renaut, Patrice; Brandès, Stéphane; Cattey, Hélène; Fleurat-Lessard, Paul; Bouhadir, Ghenwa; Bourissou, Didier; Hierso, Jean-Cyrille
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 4
• Pages of publication: 1966 - 1973
• a: 8.3905 ± 0.0005 Å
• b: 12.3904 ± 0.0007 Å
• c: 21.7275 ± 0.0013 Å
• α: 90°
• β: 93.204 ± 0.002°
• γ: 90°
• Cell volume: 2255.3 ± 0.2 ų
• Cell temperature: 115 K
• Ambient diffraction temperature: 115 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No