Information card for entry 4064580

Structure parameters

• Formula: C55 H70 S2 Sc2
• Calculated formula: C55 H62 S2 Sc2
• Title of publication: σ Bond Metathesis Reactivity of Allyl Scandium Metallocenes with Diphenyldichalcogenides, PhEEPh (E = S, Se, Te)
• Authors of publication: Demir, Selvan; Mueller, Thomas J.; Ziller, Joseph W.; Evans, William J.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 11
• Pages of publication: 3083
• a: 9.1827 ± 0.0005 Å
• b: 15.561 ± 0.0008 Å
• c: 16.4433 ± 0.0009 Å
• α: 90°
• β: 98.9859 ± 0.0006°
• γ: 90°
• Cell volume: 2320.8 ± 0.2 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No