Information card for entry 4070955

Structure parameters

• Formula: C61 H76 N2 O Th
• Calculated formula: C61 H76 N2 O Th
• SMILES: [Th]12([O]3c4c(N1c1c(cccc1C(C)C)C(C)C)cc(cc4C(c1cc(cc(N2c2c(cccc2C(C)C)C(C)C)c31)C(C)(C)C)(C)C)C(C)(C)C)(Cc1ccccc1)Cc1ccccc1
• Title of publication: Single and Double Alkyl Abstraction from a Bis(anilido)xanthene Thorium(IV) Dibenzyl Complex: Isolation of an Organothorium Cation and a Thorium Dication
• Authors of publication: Cruz, Carlos A.; Emslie, David J. H.; Harrington, Laura E.; Britten, James F.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 1
• Pages of publication: 15
• a: 11.3511 ± 0.0003 Å
• b: 26.364 ± 0.0007 Å
• c: 36.2376 ± 0.0009 Å
• α: 90°
• β: 98.736 ± 0.001°
• γ: 90°
• Cell volume: 10718.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1006
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No