Information card for entry 4323549

Structure parameters

• Chemical name: tris(tetraphenylphosphnium) dodecakis-μ-chloro-hexachloro- pentahydrido-hexa-zirconium
• Formula: C72 H65 Cl18 P3 Zr6
• Calculated formula: C72 H60 Cl18 P3 Zr6
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[Cl]1[Zr]23([Cl][Zr]45([Cl][Zr]61([Cl][Zr]1([Cl][Zr]([Cl]2)([Cl]4)([Cl][Zr]([Cl]3)([Cl]6)([Cl]1)Cl)Cl)([Cl]5)Cl)Cl)Cl)Cl.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis and Structural Characterization of Compounds Containing the [Zr6Cl18H5]3- Cluster Anion. Determination of the Number of Cluster Hydrogen Atoms
• Authors of publication: Linfeng Chen; F. Albert Cotton; William A. Wojtczak
• Journal of publication: Inorganic Chemistry
• Year of publication: 1997
• Journal volume: 36
• Pages of publication: 4047 - 4054
• a: 33.196 ± 0.002 Å
• b: 33.196 ± 0.002 Å
• c: 15.236 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16790 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for all reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.0635
• Goodness-of-fit parameter for all reflections: 0.912
• Goodness-of-fit parameter for significantly intense reflections: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No