Information card for entry 4080020

Structure parameters

• Formula: C20 H26 Zr
• Calculated formula: C20 H26 Zr
• SMILES: [Zr]123456789%10([CH]%11=[CH]1[CH]2=[CH]3[CH]4=[CH]5C6%11)C[C]7(=[CH]8[C]19=[CH]%10C[C@H]2C[C@@H]1C2(C)C)C
• Title of publication: Synthesis and Coordination Chemistry of an Enantiomerically Pure Pentadienyl Ligand
• Authors of publication: Fecker, Ann Christin; Glückner, Andreas; Daniliuc, Constantin G.; Freytag, Matthias; Jones, Peter G.; Walter, Marc D.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 3
• Pages of publication: 874
• a: 8.0907 ± 0.0002 Å
• b: 10.9532 ± 0.0002 Å
• c: 18.8076 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1666.71 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0149
• Residual factor for significantly intense reflections: 0.0142
• Weighted residual factors for significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.0353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No