Information card for entry 4074195

Structure parameters

• Formula: C100.5 H84 K2 N6 Th
• Calculated formula: C90 H72 K2 N6 Th
• SMILES: c1ccc2C([c]34[cH]5[cH]6[c]78[n]3([K])[Th]39%10%11%12%134567(n12)(n1c(C8(c2ccccc2)c2ccccc2)ccc1)n1cccc1C(c1ccccc1)(c1ccccc1)[c]1%10[n]3([K])[c]%11([cH]%12[cH]1%13)C(c1ccccc1)(c1ccccc1)c1n9ccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)C.c1ccc(cc1)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: 33.39 ± 0.007 Å
• b: 12.531 ± 0.003 Å
• c: 20.74 ± 0.005 Å
• α: 90°
• β: 97.642 ± 0.004°
• γ: 90°
• Cell volume: 8601 ± 3 ų
• Cell temperature: 226 ± 2 K
• Ambient diffraction temperature: 226 ± 2 K
• Number of distinct elements: 5
• 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: 0.0484
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No