Crystallography Open Database

Information card for entry 1574705

Preview

Coordinates	1574705.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C188 H174 O33 P8 S8
Calculated formula	C188 H174 O33 P8 S8
Title of publication	Flexible phosphonium and sulfonate pair-to-pair self-assembled ionic organic single crystals for iodine capture
Authors of publication	Sun, Mingxia; Chen, Jia; Zhang, Ting; Xu, Wei; He, Jing; Zhang, Yunyun; Liu, Huifeng; Zhang, Shuang; Wang, Juanjuan; Li, Xin; Yang, Yali; Qiu, Hongdeng
Journal of publication	Chemical Science
Year of publication	2025
Journal volume	16
Journal issue	26
Pages of publication	11858 - 11869
a	11.9946 ± 0.001 Å
b	20.218 ± 0.0017 Å
c	17.2493 ± 0.0014 Å
α	90°
β	99.561 ± 0.001°
γ	90°
Cell volume	4125 ± 0.6 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
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	0.0743
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1141
Weighted residual factors for all reflections included in the refinement	0.1302
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
300563 (current)	2025-07-06	cif/ Updating files of 1574702, 1574703, 1574704, 1574705 Original log message: Adding full bibliography for 1574702--1574705.cif.	1574705.cif
299797	2025-05-24	cif/ Adding structures of 1574702, 1574703, 1574704, 1574705 via cif-deposit CGI script.	1574705.cif