Information card for entry 4028083

Structure parameters

• Formula: C53 H56.5 N2 O4.25 S2
• Calculated formula: C53 H56.5 N2 O4.25 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: 15.0385 ± 0.0004 Å
• b: 15.1515 ± 0.0004 Å
• c: 20.2535 ± 0.0005 Å
• α: 97.366 ± 0.001°
• β: 101.544 ± 0.001°
• γ: 100.972 ± 0.001°
• Cell volume: 4372 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No