Information card for entry 1545373

Structure parameters

• Formula: C28 H18 B2 F4 N2 O2
• Calculated formula: C28 H18 B2 F4 N2 O2
• SMILES: F[B]1(F)Oc2ccc3ccccc3c2C=[N]1c1cccc([N]2=Cc3c(O[B]2(F)F)ccc2ccccc32)c1
• Title of publication: Structure and electronics in dimeric boron π expanded azine and salphen complexes.
• Authors of publication: Crandall, Laura A.; Dawadi, Mahesh B.; Burrell, Tailon; Odoom, Adwoa; Ziegler, Christopher J.
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2017
• a: 10.5217 ± 0.0009 Å
• b: 12.6033 ± 0.001 Å
• c: 16.7317 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2218.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.0827
• Weighted residual factors for significantly intense reflections: 0.2133
• Weighted residual factors for all reflections included in the refinement: 0.2147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No