Information card for entry 7107131

Structure parameters

• Formula: C28 H24 B2 F4 N4
• Calculated formula: C28 H24 B2 F4 N4
• SMILES: [B]1(F)(F)[n]2c(C)ccc2=C(c2n1c(cc2)C)c1ccc(C2=c3ccc(C)[n]3[B](F)(F)n3c2ccc3C)cc1
• Title of publication: Symmetry-breaking intramolecular charge transfer in the excited state of meso-linked BODIPY dyads
• Authors of publication: Matthew T. Whited; Niral Patel; Sean T. Roberts; Peter I. Djurovich; Stephen E. Bradforth; Mark E. Thompson
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 284
• a: 12.808 ± 0.003 Å
• b: 12.205 ± 0.002 Å
• c: 15.019 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2347.8 ± 0.8 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1215
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No