Information card for entry 4077888

Structure parameters

• Common name: [{Cp"2Sc}2(C2H4)]
• Formula: C46 H88 Sc2 Si8
• Calculated formula: C46 H88 Sc2 Si8
• SMILES: [Sc]123456789([c]%10([cH]1[c]2([Si](C)(C)C)[cH]3[cH]4%10)[Si](C)(C)C)([c]1([Si](C)(C)C)[cH]5[c]6([Si](C)(C)C)[cH]7[cH]81)[CH2]1[Sc]2345678%10([c]%11([cH]2[c]3([Si](C)(C)C)[cH]4[cH]5%11)[Si](C)(C)C)([c]2([Si](C)(C)C)[cH]6[c]7([Si](C)(C)C)[cH]8[cH]%102)[CH2]9=1
• Title of publication: Syntheses and Structures of the Crystalline, Highly Crowded 1,3-Bis(trimethylsilyl)cyclopentadienyls [MCp″3] (M = Y, Er, Yb), [PbCp″2], [{YCp″2(μ-OH)}2], [(ScCp″2)2(μ-η2:η2-C2H4)], [YbCp″2Cl(μ-Cl)K(18-crown-6)], and [{KCp″}∞]
• Authors of publication: Coles, Martyn P.; Hitchcock, Peter B.; Lappert, Michael F.; Protchenko, Andrey V.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 7
• Pages of publication: 2682
• a: 11.9444 ± 0.0003 Å
• b: 16.1291 ± 0.0006 Å
• c: 15.2303 ± 0.0006 Å
• α: 90°
• β: 98.549 ± 0.002°
• γ: 90°
• Cell volume: 2901.55 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0576
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No