Information card for entry 2226239

Structure parameters

• Chemical name: 2,3-(3,6,9-Trioxaundecane-1,11-diyldisulfanyl)-1,4,5,8-tetrathiafulvalene- 6,7-dicarbonitrile
• Formula: C16 H16 N2 O3 S6
• Calculated formula: C16 H16 N2 O3 S6
• SMILES: C(#N)C1=C(C#N)SC(=C2SC3=C(S2)SCCOCCOCCOCCS3)S1
• Title of publication: 2,3-(3,6,9-Trioxaundecane-1,11-diyldisulfanyl)-1,4,5,8-tetrathiafulvalene-6,7-dicarbonitrile
• 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: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1379
• a: 8.3 ± 0.005 Å
• b: 9.186 ± 0.005 Å
• c: 13.892 ± 0.01 Å
• α: 100.42 ± 0.03°
• β: 92.31 ± 0.03°
• γ: 95.6 ± 0.02°
• Cell volume: 1034.9 ± 1.1 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes