Information card for entry 4320845

Structure parameters

• Formula: C66 H90 Li2 O12 S6 Zr
• Calculated formula: C66 H42 Li2 O12 S6 Zr
• SMILES: [Zr]([S]1c2ccc(cc2)OC)([S]2c3ccc(cc3)OC)([S]([Li]12([O]1CCCC1)([O]1CCCC1)[O]1CCCC1)c1ccc(cc1)OC)([S]1c2ccc(cc2)OC)([S]2c3ccc(cc3)OC)[S]([Li]12([O]1CCCC1)([O]1CCCC1)[O]1CCCC1)c1ccc(cc1)OC
• Title of publication: Trigonal Prismatic vs Octahedral Coordination Geometry: Syntheses and Structural Characterization of Hexakis(arylthiolato) Zirconate Complexes
• Authors of publication: Jan C. Friese; Arndt Krol; Carsten Puke; Kristin Kirschbaum; Dean M. Giolando
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 1496 - 1500
• a: 16.5924 ± 0.0002 Å
• b: 16.5924 ± 0.0002 Å
• c: 21.7663 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5189.6 ± 0.15 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 155
• Hermann-Mauguin space group symbol: R 3 2 :H
• Hall space group symbol: R 3 2"
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections: 0.1689
• Weighted residual factors for significantly intense reflections: 0.1579
• Goodness-of-fit parameter for all reflections: 1.1
• Goodness-of-fit parameter for significantly intense reflections: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No