Information card for entry 4128738

Structure parameters

• Formula: C35 H49 Cl5 N4 O3 Th
• Calculated formula: C35 H49 Cl5 N4 O3 Th
• SMILES: [Th]123456(Cl)O[N]3(c3c(C[N]6(Cc6ccccc6[N]4(O1)C(C)(C)C)Cc1ccccc1[N]5(O2)C(C)(C)C)cccc3)C(C)(C)C.C(Cl)Cl.C(Cl)Cl
• Title of publication: Multiple Bonding in Lanthanides and Actinides: Direct Comparison of Covalency in Thorium(IV)- and Cerium(IV)-Imido Complexes.
• Authors of publication: Cheisson, Thibault; Kersey, Kyle D.; Mahieu, Nolwenn; McSkimming, Alex; Gau, Michael R.; Carroll, Patrick J.; Schelter, Eric J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 23
• Pages of publication: 9185 - 9190
• a: 11.3484 ± 0.0007 Å
• b: 20.8006 ± 0.0012 Å
• c: 17.0866 ± 0.001 Å
• α: 90°
• β: 102.202 ± 0.002°
• γ: 90°
• Cell volume: 3942.2 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0205
• Residual factor for significantly intense reflections: 0.0186
• Weighted residual factors for significantly intense reflections: 0.0479
• Weighted residual factors for all reflections included in the refinement: 0.0491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.251
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No