Information card for entry 4129892

Structure parameters

• Formula: C49 H83 K N2 O7 Th
• Calculated formula: C49 H83 K N2 O7 Th
• SMILES: [ThH]123456789%10%11%12%13([C]%14([C]1(=[C]2([C]3(=[CH]4%14)C)C)C)=[CH2]5)([c]1([c]6([c]7([c]8([cH]91)C)C)C)C)[c]1([c]%10([c]%11([c]%12([cH]%131)C)C)C)C.[K]1234567[O]8CC[N]96CC[O]2CC[O]3CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9.O1CCCC1
• Title of publication: Expanding Thorium Hydride Chemistry Through Th²⁺, Including the Synthesis of a Mixed-Valent Th⁴⁺/Th³⁺ Hydride Complex.
• Authors of publication: Langeslay, Ryan R.; Fieser, Megan E.; Ziller, Joseph W.; Furche, Filipp; Evans, William J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 12
• Pages of publication: 4036 - 4045
• a: 12.0864 ± 0.0005 Å
• b: 14.4795 ± 0.0006 Å
• c: 16.9216 ± 0.0007 Å
• α: 107.436 ± 0.0005°
• β: 102.845 ± 0.0005°
• γ: 109.223 ± 0.0005°
• Cell volume: 2492.69 ± 0.18 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No