Information card for entry 2102168

Structure parameters

• Chemical name: 5H,10H-Dithiolo[2,3-b][2,5]benzodithiocine-2-thione (C-centred monoclinic form)
• Formula: C11 H8 S5
• Calculated formula: C11 H8 S5
• SMILES: S=C1SC2=C(S1)SCc1c(CS2)cccc1
• Title of publication: Crystallographic and molecular mechanics investigation of an order‒disorder transition and dimorphism in 5<i>H</i>,10<i>H</i>-dithiolo[2,3-<i>b</i>]-2,5-benzodithiocine-2-thione
• Authors of publication: Chohan, Zahid H.; Harrison, William T. A.; Howie, R. Alan; Milne, Bruce F.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 1011 - 1017
• a: 12.075 ± 0.008 Å
• b: 11.825 ± 0.008 Å
• c: 9.063 ± 0.006 Å
• α: 90°
• β: 102.8 ± 0.05°
• γ: 90°
• Cell volume: 1261.9 ± 1.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.137
• Residual factor for significantly intense reflections: 0.0862
• Weighted residual factors for significantly intense reflections: 0.1847
• Weighted residual factors for all reflections included in the refinement: 0.2153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes