Information card for entry 4077169

Structure parameters

• Formula: C21 H25 P Zr
• Calculated formula: C21 H25 P Zr
• SMILES: [Zr]123456789([P](C)(C)C)([cH]%10[cH]6[cH]2[cH]3[cH]4%10)([cH]2[cH]5[cH]8[cH]9[cH]72)[CH]2c3c([CH]1=2)cccc3
• 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: 8.5796 ± 0.0007 Å
• b: 14.8697 ± 0.0012 Å
• c: 14.2085 ± 0.0012 Å
• α: 90°
• β: 91.411 ± 0.002°
• γ: 90°
• Cell volume: 1812.1 ± 0.3 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: 0.047
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No