Information card for entry 7151975

Structure parameters

• Formula: C72 H70 N4 O2
• Calculated formula: C72 H70 N4 O2
• SMILES: c1(c(C#N)c2c(c(c3c(c2C#Cc2c4c5c(cc2)ccc2c5c(cc4)ccc2)oc(c3C#N)N(CCCCCC)CCCCCC)C#Cc2c3c4c(cc2)ccc2c4c(cc3)ccc2)o1)N(CCCCCC)CCCCCC
• Title of publication: Synthesis, structures, redox and photophysical properties of benzodifuran-functionalised pyrene and anthracene fluorophores.
• Authors of publication: Keller, Stephan; Yi, Chenyi; Li, Chen; Liu, Shi-Xia; Blum, Carmen; Frei, Gabriela; Sereda, Olha; Neels, Antonia; Wandlowski, Thomas; Decurtins, Silvio
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 18
• Pages of publication: 6410 - 6416
• a: 15.853 ± 0.0013 Å
• b: 15.5929 ± 0.0015 Å
• c: 25.462 ± 0.002 Å
• α: 90°
• β: 115.951 ± 0.006°
• γ: 90°
• Cell volume: 5659.4 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.3205
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1745
• Goodness-of-fit parameter for all reflections included in the refinement: 0.668
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No