Information card for entry 2017122

Structure parameters

• Chemical name: 5-(4,5-Ethylenedithio-1,3-dithiol-2-ylidene)-1,3,4,6-tetrathiapentalen-2-one
• Formula: C9 H4 O S8
• Calculated formula: C9 H4 O S8
• SMILES: S1C(=O)SC2SC(SC1=2)=C1SC2=C(S1)SCCS2
• 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: 6.4762 ± 0.0004 Å
• b: 28.7451 ± 0.0016 Å
• c: 7.0792 ± 0.0004 Å
• α: 90°
• β: 99.322 ± 0.001°
• γ: 90°
• Cell volume: 1300.45 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.04
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0614
• 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