Information card for entry 4074194

Structure parameters

• Formula: C47 H47 Cl2 N3 O2 Th
• Calculated formula: C47 H47 Cl2 N3 O2 Th
• SMILES: [Th]123456(Cl)(Cl)([O]7CCCC7)n7c(C([c]85[cH]4[cH]3[c]2(C(c2n1ccc2)(c1ccccc1)c1ccccc1)[n]68C)(c1ccccc1)c1ccccc1)ccc7.O1CCCC1
• Title of publication: Ring Opening and C−O and C−N Bond Cleavage by Transient Reduced Thorium Species
• Authors of publication: Arunachalampillai, Athimoolam; Crewdson, Patrick; Korobkov, Ilia; Gambarotta, Sandro
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 16
• Pages of publication: 3856
• a: 18.207 ± 0.006 Å
• b: 11.789 ± 0.004 Å
• c: 20.908 ± 0.007 Å
• α: 90°
• β: 113.429 ± 0.006°
• γ: 90°
• Cell volume: 4118 ± 2 ų
• Cell temperature: 209 ± 2 K
• Ambient diffraction temperature: 209 ± 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: 0.1186
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No