Information card for entry 1545371

Structure parameters

• Formula: C14 H11 B F2 N2 O2
• Calculated formula: C14 H11 B F2 N2 O2
• SMILES: F[B]1(F)Oc2ccccc2C=[N]1/N=C/c1c(O)cccc1
• 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: 6.2396 ± 0.0002 Å
• b: 15.0244 ± 0.0005 Å
• c: 13.6239 ± 0.0004 Å
• α: 90°
• β: 106.777 ± 0.002°
• γ: 90°
• Cell volume: 1222.83 ± 0.07 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1826
• Weighted residual factors for all reflections included in the refinement: 0.1856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.608
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No