Information card for entry 4071626

Structure parameters

• Chemical name: Sc([9]aneS3)(CH2SiMe3)3 . 0.5(toluene)
• Formula: C21.5 H49 S3 Sc Si3
• Calculated formula: C21.5 H49 S3 Sc Si3
• Title of publication: Synthesis, DFT Studies, and Reactions of Scandium and Yttrium Dialkyl Cations Containing Neutralfac-N3andfac-S3Donor Ligands
• Authors of publication: Tredget, Cara S.; Clot, Eric; Mountford, Philip
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 14
• Pages of publication: 3458
• a: 20.0776 ± 0.0004 Å
• b: 15.6656 ± 0.0003 Å
• c: 20.0619 ± 0.0004 Å
• α: 90°
• β: 100.029 ± 0.0009°
• γ: 90°
• Cell volume: 6213.6 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Sample thermal history: The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.
• 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: 0.0561
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.0436
• Weighted residual factors for all reflections included in the refinement: 0.0436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0236
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No