Information card for entry 7030274

Structure parameters

• Chemical name: trans-tetrafluoro-bis(triphenylphosphine oxide)zirconium(IV) dichloromethane solvate
• Formula: C38 H34 Cl4 F4 O2 P2 Zr
• Calculated formula: C38 H34 Cl4 F4 O2 P2 Zr
• SMILES: c1(ccccc1)P(c1ccccc1)(=[O][Zr](F)(F)(F)(F)[O]=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl
• Title of publication: Preparation and structures of coordination complexes of the very hard Lewis acids ZrF4 and HfF4.
• Authors of publication: Benjamin, Sophie L.; Levason, William; Pugh, David; Reid, Gillian; Zhang, Wenjian
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 40
• Pages of publication: 12548 - 12557
• a: 8.9 ± 0.003 Å
• b: 14.7 ± 0.005 Å
• c: 14.547 ± 0.005 Å
• α: 90°
• β: 95.77 ± 0.02°
• γ: 90°
• Cell volume: 1893.5 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.121
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 0.548
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No