Information card for entry 4134203

Structure parameters

• Formula: C88 H85 F20 N10 O6.5 Si2
• Calculated formula: C88 H85 F20 N10 O6.5 Si2
• 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: 25.2251 ± 0.0014 Å
• b: 25.2251 ± 0.0014 Å
• c: 32.2322 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 20509.5 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 120
• Hermann-Mauguin space group symbol: I -4 c 2
• Hall space group symbol: I -4 -2c
• Residual factor for all reflections: 0.1151
• Residual factor for significantly intense reflections: 0.0922
• Weighted residual factors for significantly intense reflections: 0.2069
• Weighted residual factors for all reflections included in the refinement: 0.2173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.227
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No