Information card for entry 2229859

Structure parameters

• Chemical name: Tris(tetrabutylammonium) tris(nitrato-κ^2^<i>O</i>,<i>O</i>')tetrakis(thiocyanato-κ<i>N</i>)thorium(IV)
• Formula: C52 H108 N10 O9 S4 Th
• Calculated formula: C52 H108 N10 O9 S4 Th
• SMILES: [Th]123(ON(=[O]1)=O)(ON(=[O]2)=O)(ON(=O)=[O]3)(N=C=S)(N=C=S)(N=C=S)N=C=S.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Tris(tetrabutylammonium) tris(nitrato-κ^2^<i>O</i>,<i>O</i>')tetrakis(thiocyanato-κ<i>N</i>)thorium(IV)
• Authors of publication: Lozano-Rodriguez, M. Janeth; Thuéry, Pierre; Petit, Sébastien; Copping, Roy; Mustre de Leon, Jose; Den Auwer, Christophe
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: m487
• a: 12.1057 ± 0.0007 Å
• b: 17.5943 ± 0.0008 Å
• c: 16.7084 ± 0.0008 Å
• α: 90°
• β: 95.946 ± 0.003°
• γ: 90°
• Cell volume: 3539.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes