Information card for entry 4074786

Structure parameters

• Formula: C29 H49 Br0.09 Cl0.91 N2 Si Zr
• Calculated formula: C29 H49 Br0.1 Cl0.9 N2 Si Zr
• Title of publication: Synthesis and Formal Ring-Opening Reactions of (η5-C5Me5)Zr[η2-CH2CH(C6H5)][N(iPr)C(Me)N(iPr)], a Base-Free η2-Styrene Complex of Zirconium
• Authors of publication: Kissounko, Denis; Epshteyn, Albert; Fettinger, James C.; Sita, Lawrence R.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 2
• Pages of publication: 531
• a: 12.778 ± 0.0009 Å
• b: 17.6163 ± 0.0012 Å
• c: 14.8275 ± 0.001 Å
• α: 90°
• β: 109.663 ± 0.001°
• γ: 90°
• Cell volume: 3143.1 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No