Information card for entry 2220080

Structure parameters

• Chemical name: Methylene bis(dithiobenzoate)
• Formula: C15 H12 S4
• Calculated formula: C15 H12 S4
• SMILES: S=C(c1ccccc1)SCSC(=S)c1ccccc1
• Title of publication: Methylene bis(dithiobenzoate)
• Authors of publication: Liang, Yao-Ren; Tong, Hung-Chun; Lo, Yih-Hsing; Lin, Chia-Her; Kuo, Ting Shen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2366
• a: 11.58 ± 0.0003 Å
• b: 14.644 ± 0.0011 Å
• c: 4.271 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 724.27 ± 0.13 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.1002
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes