Information card for entry 4323594

Structure parameters

• Formula: C12 H25 Cl3 O4 S2 Zr
• Calculated formula: C12 H25 Cl3 O4 S2 Zr
• SMILES: [Zr]1234(Cl)(Cl)([OH2])([cH]5[cH]1[cH]2[cH]3[c]45CCOC)([O]=S(C)C)[O]=S(C)C.[Cl-]
• Title of publication: Aqua Complexes of [(2-Methoxyethyl)cyclopentadienyl]zirconium Trichloride
• Authors of publication: Adolphus A. H. van der Zeijden; Chris Mattheis; Roland Fröhlich; Frank Zippel
• Journal of publication: Inorganic Chemistry
• Year of publication: 1997
• Journal volume: 36
• Pages of publication: 4444 - 4450
• a: 8.297 ± 0.001 Å
• b: 10.097 ± 0.001 Å
• c: 12.883 ± 0.001 Å
• α: 71.12 ± 0.01°
• β: 86.6 ± 0.01°
• γ: 87.45 ± 0.01°
• Cell volume: 1019.04 ± 0.19 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0992
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for all reflections: 0.1584
• Weighted residual factors for significantly intense reflections: 0.1453
• Goodness-of-fit parameter for all reflections: 1.066
• Goodness-of-fit parameter for significantly intense reflections: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No