Information card for entry 4104134

Structure parameters

• Formula: C38 H46 Zr
• Calculated formula: C38 H46 Zr
• SMILES: [Zr]123456789([cH]%10[cH]7[cH]3[cH]9[cH]6%10)([cH]3[cH]2[cH]8[cH]5[cH]43)C(=C(C(=C1CCC)c1c(cc(cc1C)C)C)CCC)c1c(C)cc(cc1C)C
• Title of publication: Mesityl Alkyne Substituents for Control of Regiochemistry and Reversibility in Zirconocene Couplings: New Synthetic Strategies for Unsymmetrical Zirconacyclopentadienes and Conjugated Polymers
• Authors of publication: Adam D. Miller; John F. Tannaci; Samuel A. Johnson; Hyuk Lee; Jennifer L. McBee; T. Don Tilley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 4917 - 4927
• a: 8.35 ± 0.003 Å
• b: 11.514 ± 0.004 Å
• c: 17.134 ± 0.007 Å
• α: 74.7 ± 0.005°
• β: 80.995 ± 0.005°
• γ: 79.982 ± 0.006°
• Cell volume: 1554 ± 1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0998
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No