Information card for entry 4514183

Structure parameters

• Formula: C46 H96 O2 Sc2 Si6
• Calculated formula: C46 H96 O2 Sc2 Si6
• SMILES: [Sc]1234([O]5CCCC5)([c]5([c]1([c]3([c]4([c]25[Si]([Si]([c]12[Sc]345([c]([c]13C)([c]4([c]25C)C)C)([O]1CCCC1)(C[Si](C)(C)C)C[Si](C)(C)C)(C)C)(C)C)C)C)C)C)(C[Si](C)(C)C)C[Si](C)(C)C
• Title of publication: Metal and Counteranion Nuclearity Effects in Organoscandium-Catalyzed Isoprene Polymerization and Copolymerization
• Authors of publication: Chen, Jiazhen; Gao, Yanshan; Xiong, Shuoyan; Delferro, Massimiliano; Lohr, Tracy L.; Marks, Tobin J.
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 8
• Pages of publication: 5214
• a: 18.2889 ± 0.0006 Å
• b: 18.1841 ± 0.0007 Å
• c: 18.6875 ± 0.0006 Å
• α: 90°
• β: 111.842 ± 0.003°
• γ: 90°
• Cell volume: 5768.7 ± 0.4 ų
• Cell temperature: 99.93 K
• Ambient diffraction temperature: 99.93 K
• Number of distinct elements: 5
• 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: 0.1182
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.2147
• Weighted residual factors for all reflections included in the refinement: 0.2436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No