Information card for entry 7220583

Structure parameters

• Formula: C21 H18 S5
• Calculated formula: C21 H22 S5
• 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: 5.1226 ± 0.0006 Å
• b: 12.42 ± 0.0016 Å
• c: 16.585 ± 0.002 Å
• α: 72.1 ± 0.004°
• β: 87.594 ± 0.004°
• γ: 83.656 ± 0.004°
• Cell volume: 997.9 ± 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: 0.1822
• Residual factor for significantly intense reflections: 0.1261
• Weighted residual factors for significantly intense reflections: 0.2849
• Weighted residual factors for all reflections included in the refinement: 0.3122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No