Information card for entry 4075422

Structure parameters

• Common name: biphenyl zirconocene
• Chemical name: zirconocene 2,2'-biphenyldiyl
• Formula: C22 H18 Zr
• Calculated formula: C22 H18 Zr
• SMILES: [Zr]123456789(c%10c(c%11c2cccc%11)cccc%10)([cH]2[cH]6[cH]3[cH]1[cH]52)[cH]1[cH]8[cH]4[cH]9[cH]71
• Title of publication: Four Homologous Zirconium 2,2‘-Biphenyldiyls: Synthesis, Structure, and Reactivity
• Authors of publication: Hilton, Cameron L.; King, Benjamin T.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 17
• Pages of publication: 4058
• a: 19.1723 ± 0.0016 Å
• b: 19.1723 ± 0.0016 Å
• c: 24.043 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7653.6 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.866
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No