Crystallography Open Database

Information card for entry 4134202

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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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4134202.cif
248294	2020-02-20	cif/ Adding structures of 4134202 via cif-deposit CGI script.	4134202.cif