Information card for entry 7151977

Structure parameters

• Formula: C68 H70 N4 O2
• Calculated formula: C68 H70 N4 O2
• SMILES: c1(N(CCCCCC)CCCCCC)oc2c(c1C#N)c(c1oc(N(CCCCCC)CCCCCC)c(C#N)c1c2C#Cc1c2c(cccc2)cc2c1cccc2)C#Cc1c2c(cc3c1cccc3)cccc2
• 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: 12.0856 ± 0.001 Å
• b: 17.2822 ± 0.0016 Å
• c: 16.4631 ± 0.0016 Å
• α: 90°
• β: 129.164 ± 0.006°
• γ: 90°
• Cell volume: 2666.1 ± 0.5 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: 0.1715
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 0.686
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No