Crystallography Open Database

Information card for entry 1572216

Preview

Coordinates	1572216.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H6 F20 N4 O3 S
Calculated formula	C42 H6 F20 N4 O3 S
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	15.425 ± 0.0006 Å
b	7.9625 ± 0.0003 Å
c	17.8492 ± 0.0008 Å
α	90°
β	109.055 ± 0.004°
γ	90°
Cell volume	2072.14 ± 0.15 Å³
Cell temperature	180 ± 0.1 K
Ambient diffraction temperature	180 ± 0.1 K
Number of distinct elements	6
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	0.0845
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1191
Weighted residual factors for all reflections included in the refinement	0.1299
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1572216.cif
293604	2024-08-01	cif/ Adding structures of 1572215, 1572216, 1572217, 1572218 via cif-deposit CGI script.	1572216.cif