Information card for entry 1545375

Structure parameters

• Formula: C22 H15 B F2 N2 O2
• Calculated formula: C22 H15 B F2 N2 O2
• SMILES: F[B]1(F)Oc2ccc3c(c2C=[N]1/N=C/c1c(O)ccc2ccccc12)cccc3
• 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: 8.1614 ± 0.0012 Å
• b: 9.4911 ± 0.0014 Å
• c: 11.3018 ± 0.0018 Å
• α: 94.706 ± 0.007°
• β: 101.989 ± 0.005°
• γ: 92.791 ± 0.007°
• Cell volume: 851.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1486
• Residual factor for significantly intense reflections: 0.141
• Weighted residual factors for significantly intense reflections: 0.4363
• Weighted residual factors for all reflections included in the refinement: 0.4405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No