Information card for entry 4113192

Structure parameters

• Formula: C44 H40 N2 Si Zr
• Calculated formula: C44 H40 N2 Si Zr
• SMILES: [Zr]123456789%10(N(CCN1c1ccccc1)c1ccccc1)[c]1([cH]5[c]54[c]3([c]21[Si]([c]17[c]6([cH]%10[c]29[c]81ccc1ccccc21)C)(C)C)ccc1ccccc51)C
• Title of publication: Chelate-Controlled Synthesis of Racemic ansa-Zirconocenes
• Authors of publication: Matthew D. LoCoco; Xingwang Zhang; Richard F. Jordan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 15231 - 15244
• a: 12.8839 ± 0.0009 Å
• b: 14.7635 ± 0.0009 Å
• c: 17.5727 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3342.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0687
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0527
• Weighted residual factors for all reflections included in the refinement: 0.0567
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No