Information card for entry 2017123

Structure parameters

• Chemical name: 5-[4,5-(ethene-1,2-diyldithio)-1,3-dithiol-2-ylidene]-1,3,4,6-\ tetrathiapentalen-2-one
• Formula: C9 H2 O S8
• Calculated formula: C9 H2 O S8
• SMILES: S1C2=C(SC1=C1SC3SC(=O)SC=3S1)SC=CS2
• Title of publication: 5-(4,5-Ethylenedithio-1,3-dithiol-2-ylidene)-1,3,4,6-tetrathiapentalen-2-one (EDTO‒TTP) and 5-[4,5-(ethene-1,2-diyldithio)-1,3-dithiol-2-ylidene]-1,3,4,6-tetrathiapentalen-2-one (VDTO‒TTP)
• Authors of publication: Chen, Hong-Feng; Fang, Qi; Yu, Wen-Tao; Batsanov, Andrei S.; Howard, Judith A. K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o198 - o201
• a: 7.3308 ± 0.0001 Å
• b: 12.7832 ± 0.0003 Å
• c: 28.0416 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2627.81 ± 0.09 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes