Information card for entry 7053038

Structure parameters

• Formula: C30 H34 O2 S13
• Calculated formula: C30 H34 O2 S13
• SMILES: C1(SC(=C(C)S1)C)=C1SC(=C(C)S1)/C(=C\SC(=C1SC(=C(C)S1)C)Sc1c(csc1C)SC(=S)OC(C)C)SC(=S)OC(C)C
• Title of publication: Redox-active proligands from the direct connection of 1,3-dithiol-2-one to tetrathiafulvalene (TTF): syntheses, characterizations and metal complexation
• Authors of publication: Camerel, Franck; Jeannin, Olivier; Yzambart, Gilles; Fabre, Bruno; Lorcy, Dominique; Fourmigué, Marc
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 4
• Pages of publication: 992
• a: 7.569 ± 0.005 Å
• b: 14.725 ± 0.005 Å
• c: 18.158 ± 0.005 Å
• α: 95.476 ± 0.005°
• β: 90.546 ± 0.005°
• γ: 91.274 ± 0.005°
• Cell volume: 2013.9 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1813
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1683
• Weighted residual factors for all reflections included in the refinement: 0.2442
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No