Crystallography Open Database

Information card for entry 4133555

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Coordinates	4133555.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H66 N2 O4
Calculated formula	C58 H66 N2 O4
Title of publication	Stable Thiele's Hydrocarbon Derivatives Exhibiting Near-Infrared Absorption/Emission and Two-Step Electrochromism.
Authors of publication	Okamoto, Yuta; Tanioka, Masaru; Muranaka, Atsuya; Miyamoto, Kazunori; Aoyama, Tetsuya; Ouyang, Xingmei; Kamino, Shinichiro; Sawada, Daisuke; Uchiyama, Masanobu
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	51
Pages of publication	17857 - 17861
a	7.7432 ± 0.0003 Å
b	9.6665 ± 0.0004 Å
c	16.3637 ± 0.0009 Å
α	84.384 ± 0.004°
β	76.739 ± 0.004°
γ	71.034 ± 0.004°
Cell volume	1127.08 ± 0.09 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0757
Residual factor for significantly intense reflections	0.0655
Weighted residual factors for significantly intense reflections	0.1701
Weighted residual factors for all reflections included in the refinement	0.1792
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
243312 (current)	2019-11-26	cif/ Adding structures of 4133555 via cif-deposit CGI script.	4133555.cif