Information card for entry 4113189

Structure parameters

• Formula: C106 H102 N4 Si2 Zr2
• Calculated formula: C106 H102 N4 Si2 Zr2
• SMILES: [cH]12[c]3([c]45[c]67ccc8c([c]16[Zr]169%102357([c]2([c]1([cH]6[c]19[c]%102ccc2c1cccc2)C)[Si]4(C)C)(N(C)c1ccccc1)N(C)c1ccccc1)cccc8)C.c1ccccc1.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: 43.912 ± 0.007 Å
• b: 16.786 ± 0.003 Å
• c: 11.467 ± 0.002 Å
• α: 90°
• β: 96.99 ± 0.02°
• γ: 90°
• Cell volume: 8390 ± 3 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 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: 0.0792
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No