Crystallography Open Database

Information card for entry 1566820

Preview

Coordinates	1566820.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H45 N S
Calculated formula	C48 H45 N S
SMILES	S1c2c(N(c3ccc(cc3)C(C)(C)C)c3c1cccc3)cc1c(c(c3c(cc(cc3C)C)C)c3c(c1c1c(C)cc(cc1C)C)cccc3)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	16.8923 ± 0.0002 Å
b	13.2924 ± 0.0001 Å
c	17.9856 ± 0.0003 Å
α	90°
β	113.172 ± 0.002°
γ	90°
Cell volume	3712.68 ± 0.1 Å³
Cell temperature	170 ± 0.1 K
Ambient diffraction temperature	170 ± 0.1 K
Number of distinct elements	4
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	0.046
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1094
Weighted residual factors for all reflections included in the refinement	0.1128
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	1566820.cif