Information card for entry 7032840

Structure parameters

• Common name: complex_2_iodide
• Chemical name: iodo(eta-5-pentamethylcyclopentadienyl) (eta-8-(bis{triisopropylsilyl}cyclooctatetraene))thorium(IV)
• Formula: C36 H63 I Si2 Th
• Calculated formula: C36 H63 I Si2 Th
• SMILES: [Th]123456789%10%11([C]%12(=[CH]1[CH]2=[C]3([Si](C(C)C)(C(C)C)C(C)C)[CH]4=[CH]5[CH]6=[CH]7%12)[Si](C(C)C)(C(C)C)C(C)C)[c]1([c]8([c]9([c]%10([c]%111C)C)C)C)C.[I-]
• Title of publication: Mixed sandwich thorium complexes incorporating bis(tri-isopropylsilyl)cyclooctatetraenyl and pentamethylcyclopentadienyl ligands: synthesis, structure and reactivity.
• Authors of publication: Button, Zoë E; Higgins, Jessica A.; Suvova, Markéta; Cloke, F Geoffrey N; Roe, S. Mark
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 6
• Pages of publication: 2588 - 2596
• a: 8.705 ± 0.0004 Å
• b: 12.5835 ± 0.0006 Å
• c: 18.14 ± 0.0008 Å
• α: 89.126 ± 0.002°
• β: 83.109 ± 0.002°
• γ: 71.906 ± 0.003°
• Cell volume: 1874.63 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No