Information card for entry 2022437

Structure parameters

• Chemical name: Hexa-μ~2~-azido-di-μ~3~-chlorido-hexa-μ~2~-hydroxido-di-μ~3~-oxido-hexakis(pentamethylcyclopentadienyl)hexathorium‒diethyl ether‒tetrahydrofuran (1/0.56/1.44)
• Formula: C68 H113.12 Cl2 N18 O10 Th6
• Calculated formula: C67.28 H111.12 Cl2 N18 O9.28 Th6
• Title of publication: Crystal structure of [Th3(Cp*)3(O)(OH)3]2Cl2(N3)6: a discrete molecular capsule built from multinuclear organothorium cluster cations
• Authors of publication: Kelley, Steven P.; Rungthanaphatsophon, Pokpong; Walensky, Justin R.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 10
• a: 17.6783 ± 0.0014 Å
• b: 17.2647 ± 0.0014 Å
• c: 16.383 ± 0.002 Å
• α: 90°
• β: 121.867 ± 0.003°
• γ: 90°
• Cell volume: 4246.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections included in the refinement: 0.0563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes