Information card for entry 1545374

Structure parameters

• Formula: C32 H30 B2 F4 N2 O4 S2
• Calculated formula: C32 H30 B2 F4 N2 O4 S2
• SMILES: S(=O)(C)C.S(=O)(C)C.F[B]1(F)Oc2c(c3c(cc2)cccc3)C=[N]1c1ccc([N]2=Cc3c(O[B]2(F)F)ccc2ccccc32)cc1
• 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: 9.6836 ± 0.0007 Å
• b: 5.634 ± 0.0004 Å
• c: 27.2833 ± 0.0019 Å
• α: 90°
• β: 96.073 ± 0.002°
• γ: 90°
• Cell volume: 1480.15 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0451
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No