Information card for entry 4074198

Structure parameters

• Formula: C61 H50 Cl N5 Th
• Calculated formula: C61 H50 Cl N5 Th
• SMILES: [Th]1(Cl)(n2cccc2C(c2ccccc2)(c2ccccc2)c2n(c(cc2)C(c2ccccc2)(c2ccccc2)c2n1ccc2)C)n1cccc1C(c1ccccc1)(c1ccccc1)c1n(ccc1)C
• 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: 38.78 ± 0.03 Å
• b: 10.427 ± 0.007 Å
• c: 12.221 ± 0.008 Å
• α: 90°
• β: 104.467 ± 0.01°
• γ: 90°
• Cell volume: 4785 ± 6 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No