Information card for entry 7053036

Structure parameters

• Formula: C16 H14 S12
• Calculated formula: C16 H14 S12
• SMILES: C1=C(C2=CSC(S2)=C2SC(=C(S2)SC)SC)SC(=C2SC(=C(S2)SC)SC)S1
• 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: 15.341 ± 0.003 Å
• b: 29.058 ± 0.006 Å
• c: 5.1928 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2314.8 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n 21 a
• Hall space group symbol: P -2ac -2n
• Residual factor for all reflections: 0.0891
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No