Information card for entry 7120567

Structure parameters

• Formula: C46 H50 B2 F4 N6
• Calculated formula: C46 H50 B2 F4 N6
• SMILES: c1(c(c(c2C(=c3c(c(c([n]3[B](F)(n12)F)C)CC)C)c1ccnc2c1ccc1c(C3=c4c(c(c([n]4[B](F)(F)n4c3c(c(c4C)CC)C)C)CC)C)ccnc21)C)CC)C
• Title of publication: Sisters together: Co-sensitization of near-infrared emission of ytterbium (III) by BODIPY and porphyrin dyes
• Authors of publication: He, Hongshan; Bosonetta, James D.; Wheeler, Kraig A.; May, P. Stanley
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 23.0192 ± 0.0007 Å
• b: 10.745 ± 0.0003 Å
• c: 17.5896 ± 0.0005 Å
• α: 90°
• β: 112.737 ± 0.002°
• γ: 90°
• Cell volume: 4012.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0436
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No