Information card for entry 4323985

Structure parameters

• Chemical name: bis(tetraphenylphosphonium)[octachloro-dizirconium-dititanium]
• Formula: C48 H40 Cl16 P2 Ti2 Zr2
• Calculated formula: C48 H40 Cl16 P2 Ti2 Zr2
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[Cl]1[Ti]23([Cl][Zr]1(Cl)(Cl)([Cl]3)Cl)(Cl)[Cl][Ti]13([Cl][Zr]([Cl]1)([Cl]3)(Cl)(Cl)Cl)(Cl)[Cl]2.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis, Structure, and Reactivity of [Zr6Cl18H5]2-, the First Paramagnetic Species of Its Class
• Authors of publication: Linfeng Chen; F. Albert Cotton
• Journal of publication: Inorganic Chemistry
• Year of publication: 1996
• Journal volume: 35
• Pages of publication: 7364 - 7369
• a: 11.375 ± 0.003 Å
• b: 13.357 ± 0.003 Å
• c: 11.336 ± 0.003 Å
• α: 106.07 ± 0.01°
• β: 114.77 ± 0.01°
• γ: 88.5 ± 0.01°
• Cell volume: 1494.8 ± 0.7 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections: 0.147
• Weighted residual factors for significantly intense reflections: 0.1199
• Goodness-of-fit parameter for all reflections: 1.007
• Goodness-of-fit parameter for significantly intense reflections: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No