Information card for entry 1559180

Structure parameters

• Formula: C29 H28 B Cl6 F3 N2 O5 S
• Calculated formula: C29 H28 B Cl6 F3 N2 O5 S
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.S(=O)(=O)([O-])C(F)(F)F.o1c(c2cc[n+]3c(c2)c2[n](ccc(c2)c2occc2)[B]23C3CCCC2CCC3)ccc1
• 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: 30.1054 ± 0.0006 Å
• b: 10.64028 ± 0.00019 Å
• c: 10.64427 ± 0.00019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3409.68 ± 0.11 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 8
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No