Information card for entry 7220584

Structure parameters

• Formula: C21 H22 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: 8.4813 ± 0.0006 Å
• b: 9.5976 ± 0.0007 Å
• c: 14.0855 ± 0.001 Å
• α: 106.867 ± 0.003°
• β: 104.772 ± 0.003°
• γ: 97.842 ± 0.003°
• Cell volume: 1033.18 ± 0.13 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: 0.0635
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No