Information card for entry 7006521

Structure parameters

• Common name: 1,3,6,7-Tetrathiapentalene-2,5-bisthione - diiodine
• Chemical name: 1,3,6,7-Tetrathiapentalene-2,5-bisthione - diiodine
• Formula: C4 I2 S6
• Calculated formula: C4 I2 S6
• SMILES: S1C2SSC(C=2SC1=S)=[S][I]I
• Title of publication: Isomers among the carbon sulfides C4S6‒synthesis and crystal structures of alpha,alpha-C4S6, alpha,beta-C4S6, and of a second polymorph of the diiodine adduct alpha,beta-C4S6.I2.
• Authors of publication: Beck, Johannes; Daniels, Jörg; Roloff, Albrecht; Wagner, Norbert
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 9
• Pages of publication: 1174 - 1180
• a: 15.443 ± 0.004 Å
• b: 9.9217 ± 0.0014 Å
• c: 16.375 ± 0.005 Å
• α: 90°
• β: 116.78 ± 0.02°
• γ: 90°
• Cell volume: 2239.9 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No