Information card for entry 4340559

Structure parameters

• Formula: C29 H48 Br N O Th
• Calculated formula: C29 H48 Br N O Th
• SMILES: [Th]12345678(Br)(ON9C(CCCC9(C)C)(C)C)([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)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: 15.5047 ± 0.0007 Å
• b: 11.0815 ± 0.0005 Å
• c: 17.4222 ± 0.0008 Å
• α: 90°
• β: 104.553 ± 0.0005°
• γ: 90°
• Cell volume: 2897.4 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• 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: 0.0195
• Residual factor for significantly intense reflections: 0.0156
• Weighted residual factors for significantly intense reflections: 0.0367
• Weighted residual factors for all reflections included in the refinement: 0.0381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No