Information card for entry 7112613

Structure parameters

• Formula: C60 H44 F14 N8 O3
• Calculated formula: C60 H44 F14 N8 O3
• SMILES: c12c3c4c(cc(c3nc(n1)C(F)(F)C(F)(F)C(F)(F)F)c1cnccc1)c1cc(c3c5c1c(c4cc2c1cnccc1)cc(c5nc(n3)C(F)(F)C(F)(F)C(F)(F)F)c1cnccc1)c1cnccc1.C1CCCO1.C1CCCO1.C1CCCO1
• Title of publication: Highly emissive water-soluble tetraazaperopyrenes as fluorescent markers
• Authors of publication: Lena Hahn; Simin Oz; Hubert Wadepohl; Lutz H. Gade
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 4941
• a: 21.096 ± 0.01 Å
• b: 11.551 ± 0.005 Å
• c: 22.445 ± 0.01 Å
• α: 90°
• β: 108.873 ± 0.011°
• γ: 90°
• Cell volume: 5175 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No