Crystallography Open Database

Information card for entry 1572217

Preview

Coordinates	1572217.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H12 F20 N6 O2 S2
Calculated formula	C46 H12 F20 N6 O2 S2
Title of publication	More is different: progressive β-thiolation induced-porphyrin aggregation switches singlet oxygen photosensitization.
Authors of publication	Zhu, Mengliang; Zhang, Hang; Yao, Yuhang; Wen, Mingpu; Ran, Guangliu; Yu, Yi; Zhang, Ruijing; Liang, Xing-Jie; Zhang, Jing; Zhang, Wenkai; Zhang, Jun-Long
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	34
Pages of publication	13841 - 13852
a	11.9737 ± 0.0002 Å
b	16.1898 ± 0.0003 Å
c	22.2877 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	4320.51 ± 0.12 Å³
Cell temperature	179.99 ± 0.1 K
Ambient diffraction temperature	179.99 ± 0.1 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0622
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1439
Weighted residual factors for all reflections included in the refinement	0.152
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
294493 (current)	2024-09-06	cif/ Updating files of 1572215, 1572216, 1572217, 1572218 Original log message: Adding full bibliography for 1572215--1572218.cif.	1572217.cif
293604	2024-08-01	cif/ Adding structures of 1572215, 1572216, 1572217, 1572218 via cif-deposit CGI script.	1572217.cif