Information card for entry 1559177

Structure parameters

• Formula: C32 H31 B Cl3 F3 N2 O3 S
• Calculated formula: C32 H31 B Cl3 F3 N2 O3 S
• SMILES: ClC(Cl)Cl.S(=O)(=O)([O-])C(F)(F)F.[n+]12ccc(cc1c1[n](ccc(c1)c1ccccc1)[B]12C2CCCC1CCC2)c1ccccc1
• Title of publication: Effects of π-conjugation on the solid-state photoresponsive coloring behavior of bipyridine-boronium complexes.
• Authors of publication: Yoshino, Junro; Hirono, Yoshito; Akahane, Ryota; Higuchi, Hiroyuki; Hayashi, Naoto
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2020
• Journal volume: 19
• Journal issue: 11
• Pages of publication: 1517 - 1521
• a: 14.5487 ± 0.0003 Å
• b: 15.4322 ± 0.0003 Å
• c: 28.751 ± 0.0006 Å
• α: 90°
• β: 101.544 ± 0.007°
• γ: 90°
• Cell volume: 6324.6 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No