Information card for entry 4131656

Structure parameters

• Formula: C48 H54 B2 Cl6 F4 N4
• Calculated formula: C48 H54 B2 Cl6 F4 N4
• SMILES: [B]1(F)(F)[n]2c(cc(C)c2=C(c2ccc(cc2)CC(C)C)c2c(cc(n12)C)C)CCc1cc(C)c2C(c3ccc(cc3)CC(C)C)=c3c(cc([n]3[B](F)(F)n12)C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Ethylene-Bridged Oligo-BODIPYs: Access to Intramolecular J-Aggregates and Superfluorophores.
• Authors of publication: Patalag, Lukas J.; Ho, Luong Phong; Jones, Peter G.; Werz, Daniel B.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 42
• Pages of publication: 15104 - 15113
• a: 13.30119 ± 0.00018 Å
• b: 8.21083 ± 0.00014 Å
• c: 22.2419 ± 0.0003 Å
• α: 90°
• β: 100.203 ± 0.0014°
• γ: 90°
• Cell volume: 2390.71 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0479
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No