Information card for entry 7220581

Structure parameters

• Formula: C32 H28 S9
• Calculated formula: C32 H28 S9
• SMILES: S(CC)C1=C(SCC)SC(S1)=C1c2sc3C(=C4SC(=C(S4)SCC)SCC)c4c(cccc4)c3c2c2c1cccc2
• Title of publication: Diindenothienoacene‒tetrathiafulvalene redox systems
• Authors of publication: Christensen, Mikkel A.; Rudebusch, Gabriel E.; Parker, Christian Richard; Andersen, Cecilie Lindholm; Kadziola, Anders; Haley, Michael M.; Hammerich, Ole; Nielsen, Mogens Brondsted
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 10.828 ± 0.0009 Å
• b: 11.8782 ± 0.001 Å
• c: 13.0516 ± 0.0011 Å
• α: 71.509 ± 0.003°
• β: 80.263 ± 0.003°
• γ: 75.906 ± 0.003°
• Cell volume: 1536.3 ± 0.2 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No