Information card for entry 4074467

Structure parameters

• Formula: C39.67 H35.33 P2 S2 Zr
• Calculated formula: C39.6667 H35.3333 P2 S2 Zr
• Title of publication: Synthesis, Reactivity, and DFT Studies of S−C−S Zirconium(IV) Complexes
• Authors of publication: Cantat, Thibault; Ricard, Louis; Mézailles, Nicolas; Le Floch, Pascal
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 26
• Pages of publication: 6030
• a: 18.033 ± 0.001 Å
• b: 15.609 ± 0.001 Å
• c: 38.393 ± 0.002 Å
• α: 90°
• β: 102.405 ± 0.001°
• γ: 90°
• Cell volume: 10554.5 ± 1.1 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No