Information card for entry 4028084

Structure parameters

• Formula: C74 H82 N2 O8 S2
• Calculated formula: C74 H82 N2 O8 S2
• SMILES: c1(cc2c3c(ccc4c5c(cc6c7c(ccc(c57)c1c34)C(=O)N(C6=O)Cc1c(cc(cc1)OCCCC)OCCCC)SC13CC4CC(C1)CC(C3)C4)C(=O)N(C2=O)Cc1c(cc(cc1)OCCCC)OCCCC)SC12CC3CC(C2)CC(C1)C3
• 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: 19.622 ± 0.001 Å
• b: 20.8987 ± 0.0007 Å
• c: 16.5571 ± 0.001 Å
• α: 90°
• β: 113.399 ± 0.006°
• γ: 90°
• Cell volume: 6231.3 ± 0.6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• 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: 0.154
• Residual factor for significantly intense reflections: 0.112
• Weighted residual factors for significantly intense reflections: 0.255
• Weighted residual factors for all reflections included in the refinement: 0.281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No