Information card for entry 7220582

Structure parameters

• Formula: C40 H44 S9
• Calculated formula: C40 H44 S9
• 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: 18.986 ± 0.0008 Å
• b: 7.7528 ± 0.0003 Å
• c: 26.2885 ± 0.0011 Å
• α: 90°
• β: 91.185 ± 0.002°
• γ: 90°
• Cell volume: 3868.7 ± 0.3 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No