Information card for entry 7032842

Structure parameters

• Common name: complex_4_oxalate
• Chemical name: (mu-oxalato)bis{(eta-5-pentamethylcyclopentadienyl) (eta-8-(bis{triisopropylsilyl}cyclooctatetraene))thorium(IV)}
• Formula: C88 H142 O4 Si4 Th2
• Calculated formula: C88 H142 O4 Si4 Th2
• SMILES: [C]12(=[CH]3[Th]456789%10%11%12%132([CH](=[CH]4[CH]5=[CH]16)[C]%11(=[CH]3%10)[Si](C(C)C)(C(C)C)C(C)C)([O]=C1C(O%12)=[O][Th]23456%10%11%12%14%15%16([C]%17(=[CH]2[CH]3=[C]4([CH]5=[CH]6[CH]%10=[CH]%11%17)[Si](C(C)C)(C(C)C)C(C)C)[Si](C(C)C)(C(C)C)C(C)C)(O1)[c]1([c]%14([c]%15([c]%12([c]%161C)C)C)C)C)[c]1([c]9([c]8([c]7([c]1%13C)C)C)C)C)[Si](C(C)C)(C(C)C)C(C)C.c1(ccccc1)C.c1(ccccc1)C
• 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: 12.3722 ± 0.0005 Å
• b: 13.3983 ± 0.0004 Å
• c: 15.7276 ± 0.0007 Å
• α: 65.525 ± 0.002°
• β: 67.618 ± 0.002°
• γ: 72.722 ± 0.002°
• Cell volume: 2163.84 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0475
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No