Information card for entry 4346363

Structure parameters

• Formula: C28 H64 O P4 S8 Th
• Calculated formula: C28 H64 O P4 S8 Th
• SMILES: [Th]1234([S]=P(S1)(C(C)C)C(C)C)([S]=P(S3)(C(C)C)C(C)C)([S]=P(S2)(C(C)C)C(C)C)[S]=P(S4)(C(C)C)C(C)C.C1CCOC1
• Title of publication: Dithio- and Diselenophosphinate Thorium(IV) and Uranium(IV) Complexes: Molecular and Electronic Structures, Spectroscopy, and Transmetalation Reactivity.
• Authors of publication: Behrle, Andrew C.; Kerridge, Andrew; Walensky, Justin R.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 24
• Pages of publication: 11625 - 11636
• a: 16.7555 ± 0.0016 Å
• b: 13.2494 ± 0.0013 Å
• c: 20.758 ± 0.002 Å
• α: 90°
• β: 108.461 ± 0.001°
• γ: 90°
• Cell volume: 4371.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0203
• Residual factor for significantly intense reflections: 0.0171
• Weighted residual factors for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections included in the refinement: 0.0413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No