Information card for entry 1545372

Structure parameters

• Formula: C29 H20 B2 Cl2 F4 N2 O2
• Calculated formula: C29 H20 B2 Cl2 F4 N2 O2
• SMILES: [B]1(F)(F)[N](=Cc2c(ccc3ccccc23)O1)c1ccccc1[N]1[B](F)(F)Oc2c(C=1)c1ccccc1cc2.C(Cl)Cl
• 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: 11.2748 ± 0.0014 Å
• b: 14.4752 ± 0.0018 Å
• c: 17.3 ± 0.002 Å
• α: 110.39 ± 0.003°
• β: 90.141 ± 0.003°
• γ: 100.184 ± 0.003°
• Cell volume: 2598.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No