Information card for entry 4071627

Structure parameters

• Chemical name: [Sc([9]aneS3)(CH2SiMe3)2(THF)][BArF4]
• Formula: C42 H42 B F20 O S3 Sc Si2
• Calculated formula: C42 H42 B F20 O S3 Sc Si2
• SMILES: [Sc]12([S]3CC[S]1CC[S]2CC3)(C[Si](C)(C)C)(C[Si](C)(C)C)[O]1CCCC1.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• 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: 10.7691 ± 0.0002 Å
• b: 12.7989 ± 0.0003 Å
• c: 17.9114 ± 0.0004 Å
• α: 81.1573 ± 0.0008°
• β: 86.3644 ± 0.0009°
• γ: 86.733 ± 0.001°
• Cell volume: 2431.73 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 100 K
• Sample thermal history: The material was crystallised at ambient temperature. A suitable crystal was cooled to 100K at a rate of 120 K hr-1 for single-crystal X-ray diffraction analysis.
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0779
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for all reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0843
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No