Information card for entry 1506129

Structure parameters

• Formula: C40 H38 F4 N2 O4
• Calculated formula: C39.999 H38 F4 N2 O4
• SMILES: Fc1c2c3c4c(C(=O)N(C(=O)c4c1)CCCCCCCC)cc(F)c3c1c3c2c(F)cc2c3c(cc1F)C(=O)N(C2=O)CCCCCCCC
• Title of publication: Synthesis and optical and electrochemical properties of core-fluorinated perylene bisimides.
• Authors of publication: Würthner, Frank; Osswald, Peter; Schmidt, Rüdiger; Kaiser, Theo E.; Mansikkamäki, Heidi; Könemann, Martin
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 17
• Pages of publication: 3765 - 3768
• a: 7.8097 ± 0.0004 Å
• b: 12.1717 ± 0.0007 Å
• c: 18.252 ± 0.001 Å
• α: 75.605 ± 0.001°
• β: 80.791 ± 0.001°
• γ: 80.205 ± 0.001°
• Cell volume: 1643.37 ± 0.16 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.1145
• Residual factor for significantly intense reflections: 0.1025
• Weighted residual factors for significantly intense reflections: 0.1826
• Weighted residual factors for all reflections included in the refinement: 0.188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.375
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No