Information card for entry 4064585

Structure parameters

• Formula: C23 H30 N S Sc
• Calculated formula: C23 H30 N S Sc
• SMILES: [Sc]123456789(Sc%10[n]1cccc%10)([c]1([c]2([c]3([c]4([cH]51)C)C)C)C)[c]1([c]6([c]7([c]8([cH]91)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: 16.3661 ± 0.0005 Å
• b: 8.4809 ± 0.0003 Å
• c: 15.8932 ± 0.0005 Å
• α: 90°
• β: 108.001 ± 0.0003°
• γ: 90°
• Cell volume: 2097.99 ± 0.12 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No