Information card for entry 2014695

Structure parameters

• Chemical name: Bis(tetrabutylammonium) tris(2-oxo-1,3-dithiole-4,5-dithiolato)stannate(IV)
• Formula: C41 H72 N2 O3 S12 Sn
• Calculated formula: C41 H72 N2 O3 S12 Sn
• SMILES: [Sn]123(SC4SC(=O)SC=4S1)(SC1SC(=O)SC=1S2)SC1SC(=O)SC=1S3.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Bis(tetra-<i>n</i>-butylammonium) and bis(tetraphenylphosphonium) salts of tris(2-oxo-1,3-dithiole-4,5-dithiolato)stannate(IV), both at 120K
• Authors of publication: Comerlato, Nadia M.; Ferreira, Glaucio B.; Harrison, William T. A.; Howie, R. Alan; Wardell, James L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: m139 - m143
• a: 10.7732 ± 0.0004 Å
• b: 18.3479 ± 0.0007 Å
• c: 27.5862 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5452.8 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes