Information card for entry 4064582

Structure parameters

• Formula: C28 H39 O S Sc
• Calculated formula: C28 H39 O S Sc
• SMILES: [Sc]12345678(Sc9ccccc9)([O]9CCCC9)([c]9([c]1([c]2([c]3([cH]49)C)C)C)C)[c]1([c]5([c]6([c]7([cH]81)C)C)C)C
• 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: 8.9008 ± 0.0004 Å
• b: 9.4443 ± 0.0005 Å
• c: 15.9737 ± 0.0008 Å
• α: 81.1952 ± 0.0005°
• β: 75.367 ± 0.0005°
• γ: 71.187 ± 0.0005°
• Cell volume: 1226.05 ± 0.11 ų
• Cell temperature: 148 ± 2 K
• Ambient diffraction temperature: 148 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No