Information card for entry 4107672

Structure parameters

• Formula: C77 H84 Si4 Zr2
• Calculated formula: C77 H84 Si4 Zr2
• Title of publication: Mechanism of Reversible Alkyne Coupling at Zirconocene: Ancillary Ligand Effects
• Authors of publication: Adam D. Miller; Jennifer L. McBee; T. Don Tilley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 4992 - 4999
• a: 7.5068 ± 0.0018 Å
• b: 11.123 ± 0.003 Å
• c: 21.788 ± 0.005 Å
• α: 78.214 ± 0.004°
• β: 83.497 ± 0.004°
• γ: 77.487 ± 0.004°
• Cell volume: 1734.1 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 0.821
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No