Information card for entry 4107671

Structure parameters

• Formula: C37 H48 Si2 Zr
• Calculated formula: C37 H48 Si2 Zr
• SMILES: [Zr]123456789([c]%10([c]2([c]4(C)[c]7([c]6%10C)C)C)C)(C(=C(c2ccccc2)C(=C5[Si](C)(C)C)c2ccccc2)[Si](C)(C)C)[cH]2[cH]9[cH]8[cH]3[cH]12
• 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: 11.5076 ± 0.0012 Å
• b: 11.5693 ± 0.0012 Å
• c: 15.9984 ± 0.0016 Å
• α: 87.713 ± 0.001°
• β: 69.63 ± 0.001°
• γ: 60.151 ± 0.001°
• Cell volume: 1708.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0443
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No