Information card for entry 7006522

Structure parameters

• Common name: 1,3,6,7-Tetrathiapentalene-2,5-bisthione
• Chemical name: 1,3,6,7-Tetrathiapentalene-2,5-bisthione
• Formula: C4 S6
• Calculated formula: C4 S6
• SMILES: S1C2SSC(=S)C=2SC1=S
• 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: 7.6437 ± 0.0012 Å
• b: 10.4593 ± 0.0012 Å
• c: 9.901 ± 0.0012 Å
• α: 90°
• β: 105.92 ± 0.03°
• γ: 90°
• Cell volume: 761.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.309
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No