Information card for entry 4028085

Structure parameters

• Formula: C75 H83 Cl3 N2 O8 S2
• Calculated formula: C75 H83 Cl3 N2 O8 S2
• Title of publication: Bis-thioether-Substituted Perylene Diimides: Structural, Electrochemical, and Spectroelectrochemical Properties
• Authors of publication: Anna G. Slater; E. Stephen Davies; Stephen P. Argent; William Lewis; Alexander J. Blake; Jonathan McMaster; Neil R. Champness
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 2853 - 2862
• a: 20.9121 ± 0.0006 Å
• b: 13.3093 ± 0.0003 Å
• c: 24.3484 ± 0.0006 Å
• α: 90°
• β: 107.082 ± 0.003°
• γ: 90°
• Cell volume: 6477.8 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• 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: 0.119
• Residual factor for significantly intense reflections: 0.0947
• Weighted residual factors for significantly intense reflections: 0.244
• Weighted residual factors for all reflections included in the refinement: 0.261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No