Information card for entry 2204557

Structure parameters

• Common name: dithiocoumarin
• Chemical name: 2H-thiochromene-2-thione
• Formula: C9 H6 S2
• Calculated formula: C9 H6 S2
• SMILES: S=c1sc2ccccc2cc1
• Title of publication: 2<i>H</i>-Thiachromene-2-thione
• Authors of publication: Munshi, Parthapratim; Guru Row, T. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o2168 - o2170
• a: 7.4427 ± 0.0013 Å
• b: 7.5697 ± 0.0013 Å
• c: 8.249 ± 0.0014 Å
• α: 83.27 ± 0.002°
• β: 67.445 ± 0.002°
• γ: 65.599 ± 0.002°
• Cell volume: 390.39 ± 0.12 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes