Information card for entry 4034230

Structure parameters

• Formula: C34 H21 F15 N2 O3 S
• Calculated formula: C34 H21 F15 N2 O3 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.Fc1c2c(F)c(F)c3N(C)C(=C\C=C\C4=[N+](c5c(C4(C)C)c4c(F)c(F)c(F)c(F)c4c(F)c5F)C)\C(c3c2c(F)c(F)c1F)(C)C
• Title of publication: Aromatic Fluorine-Induced One-Pot Synthesis of Ring-Perfluorinated Trimethine Cyanine Dye and Its Remarkable Fluorescence Properties.
• Authors of publication: Funabiki, Kazumasa; Saito, Yuki; Kikuchi, Takashi; Yagi, Kazutaka; Kubota, Yasuhiro; Inuzuka, Toshiyasu; Miwa, Yohei; Yoshida, Michiyuki; Sakurada, Osamu; Kutsumizu, Shoichi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 7
• Pages of publication: 4372 - 4380
• a: 8.5044 ± 0.0002 Å
• b: 9.2497 ± 0.0003 Å
• c: 21.4736 ± 0.001 Å
• α: 87.846 ± 0.003°
• β: 80.072 ± 0.003°
• γ: 70.549 ± 0.003°
• Cell volume: 1568.56 ± 0.1 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.079
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1795
• Weighted residual factors for all reflections included in the refinement: 0.1914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No