Information card for entry 4074196

Structure parameters

• Formula: C84 H76 K2 N6 O4 Th
• Calculated formula: C84 H76 K2 N6 O4 Th
• SMILES: [Th]123456789%10%11%12(n%13cccc%13C([c]%135[cH]%11[cH]%12[c]6([n]1%13)C(c1n2ccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)n1cccc1C([c]17[cH]8[cH]9[c]%10([n]31)C(c1n4ccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[K]1[O](C)CC[O]1C.[K]1[O](C)CC[O]1C
• 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: 11.975 ± 0.006 Å
• b: 13.569 ± 0.007 Å
• c: 25.327 ± 0.012 Å
• α: 93.768 ± 0.007°
• β: 92.503 ± 0.007°
• γ: 113.128 ± 0.007°
• Cell volume: 3766 ± 3 ų
• Cell temperature: 207 ± 2 K
• Ambient diffraction temperature: 207 ± 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: 0.045
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No