Information card for entry 4340564

Structure parameters

• Formula: C36 H57 N O Th
• Calculated formula: C36 H57 N O Th
• SMILES: [Th]123456789%10%11%12(ON%13C(CCCC%13(C)C)(C)C)([c]%13([c]1([c]2([c]3([cH]4%13)C)C)C)C)([c]1([c]5([c]6([c]7([cH]81)C)C)C)C)[c]1([c]9([c]%10([c]%11([cH]%121)C)C)C)C
• Title of publication: Reactivity of Organothorium Complexes with TEMPO.
• Authors of publication: Langeslay, Ryan R.; Walensky, Justin R.; Ziller, Joseph W.; Evans, William J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 16
• Pages of publication: 8455 - 8463
• a: 18.7903 ± 0.0013 Å
• b: 18.0637 ± 0.0013 Å
• c: 18.8533 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6399.2 ± 0.8 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.0188
• Weighted residual factors for significantly intense reflections: 0.0379
• Weighted residual factors for all reflections included in the refinement: 0.0407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No