Information card for entry 4340560

Structure parameters

• Formula: C18 H36 Br2 N2 O2 Th
• Calculated formula: C18 H36 Br2 N2 O2 Th
• SMILES: [Th]12(Br)(Br)(O[N]31C(CCCC3(C)C)(C)C)O[N]12C(CCCC1(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: 15.284 ± 0.002 Å
• b: 10.5849 ± 0.0014 Å
• c: 14.2786 ± 0.0019 Å
• α: 90°
• β: 94.8172 ± 0.0015°
• γ: 90°
• Cell volume: 2301.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0262
• Residual factor for significantly intense reflections: 0.0206
• Weighted residual factors for significantly intense reflections: 0.0464
• Weighted residual factors for all reflections included in the refinement: 0.0481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No