Information card for entry 2223499

Structure parameters

• Common name: 2,3-(5-Oxa-2,8-dithiacycloundecane)-6,7-dimethylthio-1,4,5,8- tetrathiafulvalene
• Chemical name: 13-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-6-oxa-3,9,12,14- tetrathiabicyclo[9.3.0]tetradec-1(11)-ene
• Formula: C14 H18 O S8
• Calculated formula: C14 H18 O S8
• SMILES: CSC1=C(SC(=C2SC3=C(CSCCOCCSC3)S2)S1)SC
• Title of publication: 13-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-6-oxa-3,9,12,14-tetrathiabicyclo[9.3.0]tetradec-1(11)-ene
• Authors of publication: Hou, Rui-Bin; Li, Bao; Che, Tie; Yin, Bing-Zhu; Wu, Li-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2538
• a: 8.4542 ± 0.0017 Å
• b: 10.158 ± 0.002 Å
• c: 13.612 ± 0.003 Å
• α: 105 ± 0.03°
• β: 97.83 ± 0.03°
• γ: 112.22 ± 0.03°
• Cell volume: 1008.8 ± 0.5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1616
• Weighted residual factors for all reflections included in the refinement: 0.1702
• 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