Information card for entry 1551893

Structure parameters

• Chemical name: N2,N2,N5,N5,N8,N8,N11,N11-(4-methoxyphenyl)perylene-2,5,8,11-tetraamine
• Formula: C76 H64 N4 O8
• Calculated formula: C76 H64 N4 O8
• SMILES: O(C)c1ccc(N(c2cc3cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc4c3c(c3cc(cc5cc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)cc4c35)N(c3ccc(OC)cc3)c3ccc(OC)cc3)c2)c2ccc(OC)cc2)cc1
• Title of publication: Synthesis, Photophysical and Electronic Properties of Tetra- Donor- or Acceptor-Substituted ortho-Perylenes Displaying Four Reversible Oxidations or Reductions
• Authors of publication: Merz, Julia; Steffen, Andreas; Nitsch, Jörn; Fink, Julian; Schürger, Claudia B.; Friedrich, Alexandra; Krummenacher, Ivo; Braunschweig, Holger; Moos, Michael; Mims, David; Lambert, Christoph; Marder, Todd B.
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 14.025 ± 0.007 Å
• b: 11.576 ± 0.007 Å
• c: 18.285 ± 0.009 Å
• α: 90°
• β: 95.45 ± 0.02°
• γ: 90°
• Cell volume: 2955 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0847
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No