Crystallography Open Database

Information card for entry 1574877

Preview

Coordinates	1574877.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H92 N2 O20 S4
Calculated formula	C84 H94 N2 O20 S4
Title of publication	Valence State Engineering in Multi-Heteroatom-Doped PAHs: A Strategy for Tunable Photophysical Properties and Phototheranostic Potentials
Authors of publication	Ma, Yao; Li, Dongxu; Chen, Xin; Hua, Xinqiang; Yuan, Cheng-Shan; Wang, Jianguo; Liu, Zitong; Zhang, Hao-Li; Shao, Xiangfeng
Journal of publication	Chemical Science
Year of publication	2025
a	15.8904 ± 0.0003 Å
b	18.3627 ± 0.0006 Å
c	20.0324 ± 0.0004 Å
α	99.057 ± 0.002°
β	96.562 ± 0.002°
γ	93.372 ± 0.002°
Cell volume	5717 ± 0.2 Å³
Cell temperature	149.99 ± 0.12 K
Ambient diffraction temperature	149.99 ± 0.12 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 all reflections	0.1209
Residual factor for significantly intense reflections	0.0711
Weighted residual factors for significantly intense reflections	0.1859
Weighted residual factors for all reflections included in the refinement	0.2189
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
300096 (current)	2025-06-17	cif/ Adding structures of 1574877, 1574878, 1574879 via cif-deposit CGI script.	1574877.cif