Information card for entry 2223832

Structure parameters

• Chemical name: 2,3-[(3,6-Dioxaoctane-1,8-diyl)bis(sulfanediylmethylene)]-6,7- bis(methylsulfanyl)-1,4,5,8-tetrathiafulvalene
• Formula: C16 H22 O2 S8
• Calculated formula: C16 H22 O2 S8
• SMILES: CSC1=C(SC(=C2SC3=C(CSCCOCCOCCSC3)S2)S1)SC
• Title of publication: 2,3-[(3,6-Dioxaoctane-1,8-diyl)bis(sulfanediylmethylene)]-6,7-bis(methylsulfanyl)-1,4,5,8-tetrathiafulvalene
• Authors of publication: Hou, Rui-Bin; Li, Bao; Chen, Tie; Yin, Bing-Zhu; Wu, Li-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2783
• a: 9.1748 ± 0.0018 Å
• b: 10.177 ± 0.002 Å
• c: 14.273 ± 0.003 Å
• α: 98.49 ± 0.03°
• β: 105.58 ± 0.03°
• γ: 113.33 ± 0.03°
• Cell volume: 1129.1 ± 0.6 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: 0.048
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes