Information card for entry 2226122

Structure parameters

• Chemical name: 2,4,6-Trimethyl-3,5-bis[(phenylcarbonothioyl)sulfanylmethyl]benzyl benzenecarbodithioate
• Formula: C33 H30 S6
• Calculated formula: C33.006 H30.006 S6
• SMILES: S=C(c1ccccc1)SCc1c(C)c(CSC(=S)c2ccccc2)c(c(c1C)CSC(=S)c1ccccc1)C
• Title of publication: 2,4,6-Trimethyl-3,5-bis[(phenylcarbonothioyl)sulfanylmethyl]benzyl benzenecarbodithioate
• Authors of publication: Kannan, M.; Ramkumar, V.; Dhamodharan, R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1382
• a: 9.5698 ± 0.0003 Å
• b: 21.7668 ± 0.001 Å
• c: 15.3823 ± 0.0008 Å
• α: 90°
• β: 94.819 ± 0.002°
• γ: 90°
• Cell volume: 3192.9 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1445
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.1879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes