Information card for entry 4104132

Structure parameters

• Formula: C38 H46 Zr
• Calculated formula: C38 H46 Zr
• SMILES: C1(=C(c2c(cc(cc2C)C)C)C(=C([Zr]234567891([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]6[cH]7[cH]8[cH]91)CCC)c1c(cc(cc1C)C)C)CCC
• 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: 20.786 ± 0.007 Å
• b: 17.808 ± 0.006 Å
• c: 8.229 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3046 ± 1.8 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 3
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.0973
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 0.708
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No