Information card for entry 4077170

Structure parameters

• Formula: C35.5 H30 Zr
• Calculated formula: C35.5 H29.5 Zr
• Title of publication: Cp2Zr(η2-benzocyclobutadiene)(PMe3), a Rare η2-Cyclobutadiene Complex
• Authors of publication: Ramakrishna, T. V. V.; Lushnikova, Svetlana; Sharp, Paul R.
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 26
• Pages of publication: 5685
• a: 8.5915 ± 0.0016 Å
• b: 19.945 ± 0.004 Å
• c: 15.72 ± 0.003 Å
• α: 90°
• β: 98.407 ± 0.004°
• γ: 90°
• Cell volume: 2664.8 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.2486
• Residual factor for significantly intense reflections: 0.1101
• Weighted residual factors for significantly intense reflections: 0.2765
• Weighted residual factors for all reflections included in the refinement: 0.3436
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No