Information card for entry 4074199

Structure parameters

• Formula: C81 H98 K N5 O4 Th
• Calculated formula: C61 H50 K N5 Th
• SMILES: [Th]123456(n7cccc7C(c7n(c(cc7)C(c7n1ccc7)(c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1)N(C)[CH]3=[CH]4[CH]5=[CH]6C(c1n2ccc1)(c1ccccc1)c1ccccc1.[K+]
• 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: 17.67 ± 0.07 Å
• b: 29.83 ± 0.14 Å
• c: 25.61 ± 0.15 Å
• α: 90°
• β: 96.4 ± 0.3°
• γ: 90°
• Cell volume: 13415 ± 11 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1264
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No