Information card for entry 4134202

Structure parameters

• Formula: C68 H14 Cl4 Cu2 F30 N6 O2
• Calculated formula: C68 H14 Cl4 Cu2 F30 N6 O2
• Title of publication: Bis-Metal Complexes of Doubly N-Confused Dioxohexaphyrins as Potential Near Infrared-II Photoacoustic Dyes.
• Authors of publication: Shimomura, Keito; Kai, Hiroto; Nakamura, Yuma; Hong, Yongseok; Mori, Shigeki; Miki, Koji; Ohe, Kouichi; Notsuka, Yusuke; Yamaoka, Yoshihisa; Ishida, Masatoshi; Kim, Dongho; Furuta, Hiroyuki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 9.4761 ± 0.0005 Å
• b: 25.927 ± 0.0009 Å
• c: 25.4632 ± 0.0009 Å
• α: 90°
• β: 97.891 ± 0.004°
• γ: 90°
• Cell volume: 6196.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1302
• Residual factor for significantly intense reflections: 0.0986
• Weighted residual factors for significantly intense reflections: 0.2325
• Weighted residual factors for all reflections included in the refinement: 0.2485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No