Information card for entry 4031741

Structure parameters

• Formula: C71 H56 F14 N4 O S4
• Calculated formula: C68 H56 F14 N4 S4
• SMILES: c12c(Sc3ccc(cc3)C(C)(C)C)cc3c4c1c(c(cc4c1cc(c4c5c1c3cc(c5nc(n4)C(F)(F)C(F)(F)C(F)(F)F)Sc1ccc(cc1)C(C)(C)C)Sc1ccc(cc1)C(C)(C)C)Sc1ccc(cc1)C(C)(C)C)nc(n2)C(F)(C(F)(C(F)(F)F)F)F
• Title of publication: Arylmercapto Substituted Tetraazaperopyrene Derivatives and Their Oxidation to Tetrasulfones: Photophysics and Electrochemistry.
• Authors of publication: Langbein, Susanne; Wadepohl, Hubert; Gade, Lutz H.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 24
• Pages of publication: 12620 - 12626
• a: 5.8355 ± 0.0002 Å
• b: 15.6172 ± 0.0007 Å
• c: 19.3487 ± 0.0005 Å
• α: 108.533 ± 0.003°
• β: 91.452 ± 0.003°
• γ: 99.953 ± 0.004°
• Cell volume: 1640.63 ± 0.11 ų
• Cell temperature: 110 ± 1 K
• Ambient diffraction temperature: 110 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1627
• Weighted residual factors for all reflections included in the refinement: 0.1815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No