Information card for entry 4067523

Structure parameters

• Formula: C55.5 H78 Al3 Cl5 N4 Th2
• Calculated formula: C55.5 H78 Al3 Cl5 N4 Th2
• SMILES: [Th]123456789(Cl)([Cl][Th]%10%11%12%13%14%15%16%17%18[n]%19([Al](Cl)(CC)CC)[cH]%10[cH]%11[cH]%12[c]%13%19C(C)(C)c%10cc(ccc%10)C(C)(C)[c]%10%15[cH]%16[cH]%17[cH]%18[n]%14%10[Al](Cl)(CC)CC)(Cl)[n]%10%11[Al]([n]%121[c]5([cH]6[cH]7[cH]8%12)C(c1cccc(c1)C([c]3%10[cH]4[cH]9[cH]2%11)(C)C)(C)C)(CC)CC.c1(ccccc1)C
• Title of publication: Attempting to Reduce the Irreducible: Preparation of a Rare Paramagnetic Thorium Species
• Authors of publication: Korobkov, Ilia; Vidjayacoumar, Balamurugan; Gorelsky, Serge I.; Billone, Paul; Gambarotta, Sandro
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 3
• Pages of publication: 692
• a: 17.726 ± 0.01 Å
• b: 25.649 ± 0.014 Å
• c: 28.124 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12787 ± 12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1156
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1611
• Weighted residual factors for all reflections included in the refinement: 0.199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No