Information card for entry 4113191

Structure parameters

• Formula: C44 H42 N2 Si Zr
• Calculated formula: C44 H42 N2 Si Zr
• SMILES: [Zr]123456789([c]%10([Si](C)(C)[c]%115[c]6([cH]7[c]58[c]9%11ccc6c5cccc6)C)[c]1([cH]2[c]13c2ccccc2cc[c]4%101)C)(N(C)c1ccccc1)N(C)c1ccccc1
• 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: 21.165 ± 0.008 Å
• b: 15.453 ± 0.004 Å
• c: 11.026 ± 0.003 Å
• α: 90°
• β: 99.97 ± 0.03°
• γ: 90°
• Cell volume: 3551.7 ± 1.9 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• 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: 0.0865
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for all reflections: 0.1636
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections: 1.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No