Information card for entry 4075425

Structure parameters

• Common name: tetrakisbiphyzirconate
• Chemical name: tetrakis(2,2'-biphenyldiyl)zirconate lithium
• Formula: C64 H72 Li4 O4 Zr
• Calculated formula: C64 H72 Li4 O4 Zr
• SMILES: [Zr]1234567[C]89=[C]%10([Li]%11%12%13%149([O](CC)CC)[C]9%15%10=[C]%101%11[Li]1%11%169([O](CC)CC)([CH]%10=CC=C%15)[C]9%106[Li]6%15%17%18([O](CC)CC)([C]%194=[C]6(C=CC=C%19)[C]46%15[Li]%15%19%20%21([O](CC)CC)([C]%222=CC=CC=[C]%15%22[C]2%12%19=[C]3%13%20[CH]%14=[CH]C=C2)[C]=5%174[CH]%21=[CH]C=C6)[CH]=9C=CC=[C]1%10%18[C]1%11=[C]7%16C=CC=C1)C=CC=C8
• 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: 12.9268 ± 0.0005 Å
• b: 17.697 ± 0.0006 Å
• c: 23.7283 ± 0.0008 Å
• α: 90°
• β: 95.913 ± 0.001°
• γ: 90°
• Cell volume: 5399.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0437
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No