Information card for entry 4113193

Structure parameters

• Formula: C45 H42 N2 Si Zr
• Calculated formula: C45 H42 N2 Si Zr
• SMILES: [Zr]123456789%10(N(c%11ccccc%11)CCCN1c1ccccc1)[c]1(C)[c]2([Si](C)(C)[c]27[c]6([cH]%10[c]69c7c(cc[c]826)cccc7)C)[c]23[c]4(c3c(cc2)cccc3)[cH]51
• 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: 10.3355 ± 0.0006 Å
• b: 12.1037 ± 0.0007 Å
• c: 14.8777 ± 0.0008 Å
• α: 93.503 ± 0.001°
• β: 97.219 ± 0.001°
• γ: 107.125 ± 0.001°
• Cell volume: 1755.08 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0808
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No