Crystallography Open Database

Information card for entry 1566822

Preview

Coordinates	1566822.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H47 N S
Calculated formula	C52 H47 N S
SMILES	S1c2c(N(c3c1cc1c(c3)cccc1)c1ccc(cc1)C(C)(C)C)cc1c(c(c3ccccc3c1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c2
Title of publication	Extended phenothiazines: synthesis, photophysical and redox properties, and efficient photocatalytic oxidative coupling of amines
Authors of publication	Zhou, Jun; Mao, Lijun; Wu, Meng-Xiang; Peng, Zhiyong; Yang, Yiming; Zhou, Manfei; Zhao, Xiao-Li; Shi, Xueliang; Yang, Hai-Bo
Journal of publication	Chemical Science
Year of publication	2022
a	36.5917 ± 0.0005 Å
b	36.5917 ± 0.0005 Å
c	17.7385 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	20569 ± 0.5 Å³
Cell temperature	170 ± 0.1 K
Ambient diffraction temperature	170 ± 0.1 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0443
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.1079
Weighted residual factors for all reflections included in the refinement	0.1099
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274584 (current)	2022-04-20	cif/ Adding structures of 1566819, 1566820, 1566821, 1566822, 1566823, 1566824, 1566825, 1566826, 1566827, 1566828 via cif-deposit CGI script.	1566822.cif