Information card for entry 4074782

Structure parameters

• Formula: C26 H40 N2 Zr
• Calculated formula: C26 H40 N2 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: 8.9534 ± 0.0003 Å
• b: 19.0468 ± 0.0007 Å
• c: 14.3058 ± 0.0005 Å
• α: 90°
• β: 91.927 ± 0.001°
• γ: 90°
• Cell volume: 2438.24 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0659
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No