Crystallography Open Database

Information card for entry 4134579

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Coordinates	4134579.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C83.5 H34.47 Au F30 N6 O Pd
Calculated formula	C83.5 H34.472 Au F30 N6 O Pd
Title of publication	Synthesis of a Black Dye with Absorption Capabilities Across the Visible-to-Near-Infrared Region: A MO-Mixing Approach via Heterometal Coordination of Expanded Porphyrinoid.
Authors of publication	Wang, Yue; Kai, Hiroto; Ishida, Masatoshi; Gokulnath, Sabapathi; Mori, Shigeki; Murayama, Tomotaka; Muranaka, Atsuya; Uchiyama, Masanobu; Yasutake, Yuhsuke; Fukatsu, Susumu; Notsuka, Yusuke; Yamaoka, Yoshihisa; Hanafusa, Mamiko; Yoshizawa, Michito; Kim, Gakhyun; Kim, Dongho; Furuta, Hiroyuki
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	19.7144 ± 0.0004 Å
b	19.2488 ± 0.0004 Å
c	20.5275 ± 0.0004 Å
α	90°
β	109.682 ± 0.002°
γ	90°
Cell volume	7334.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.071
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.1072
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
249838 (current)	2020-03-31	cif/ Adding structures of 4134579 via cif-deposit CGI script.	4134579.cif