Information card for entry 7020481

Structure parameters

• Formula: C23 H40 I4 O4 Th
• Calculated formula: C23 H40 I4 O4 Th
• SMILES: [Th](I)(I)(I)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)OCCCCI.c1(ccccc1)C
• Title of publication: Thorium-mediated ring-opening of tetrahydrofuran and the development of a new thorium starting material: preparation and chemistry of ThI(4)(DME)(2).
• Authors of publication: Travia, Nicholas E.; Monreal, Marisa J.; Scott, Brian L.; Kiplinger, Jaqueline L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 48
• Pages of publication: 14514 - 14523
• a: 15.7866 ± 0.0016 Å
• b: 12.9801 ± 0.0013 Å
• c: 16.7168 ± 0.0017 Å
• α: 90°
• β: 108.02 ± 0.001°
• γ: 90°
• Cell volume: 3257.4 ± 0.6 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No