Crystallography Open Database

Information card for entry 1568274

Preview

Coordinates	1568274.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	CR1b
Formula	C34 H43 Cl3 O3 S2
Calculated formula	C34 H43 Cl3 O3 S2
SMILES	ClC(Cl)Cl.[s+]1c(cc(cc1C(C)(C)C)/C=C1\C(=O)C(=O)C(C=C2C=C(SC(=C2)C(C)(C)C)C(C)(C)C)=C1[O-])C(C)(C)C
Title of publication	Unveiling a new aspect of oxocarbons: open-shell character of 4- and 5-membered oxocarbon derivatives showing near-infrared absorption.
Authors of publication	Maeda, Takeshi; Oka, Taishi; Sakamaki, Daisuke; Fujiwara, Hideki; Suzuki, Naoya; Yagi, Shigeyuki; Konishi, Tatsuki; Kamada, Kenji
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	8
Pages of publication	1978 - 1985
a	10.8829 ± 0.001 Å
b	11.8981 ± 0.0011 Å
c	14.5843 ± 0.0012 Å
α	100.894 ± 0.007°
β	93.914 ± 0.007°
γ	104.037 ± 0.007°
Cell volume	1786.1 ± 0.3 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.0926
Goodness-of-fit parameter for all reflections included in the refinement	1.151
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281343 (current)	2023-03-04	cif/ Updating files of 1568273, 1568274, 1568275 Original log message: Adding full bibliography for 1568273--1568275.cif.	1568274.cif
280351	2023-01-17	cif/ Adding structures of 1568273, 1568274, 1568275 via cif-deposit CGI script.	1568274.cif