Information card for entry 4074193

Structure parameters

• Formula: C51.74 H60.06 K2 N3 O3
• Calculated formula: C47 H49 K2 N3 O3
• SMILES: [K].[K]1([O]2CCCC2)[O](C)CC[O]1C.[n-]1cccc1C(c1n(c(cc1)C(c1[n-]ccc1)(c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1
• 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: 11.912 ± 0.002 Å
• b: 16.888 ± 0.003 Å
• c: 22.019 ± 0.004 Å
• α: 90°
• β: 92.454 ± 0.004°
• γ: 90°
• Cell volume: 4425.5 ± 1.3 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 5
• 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: 0.135
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No