Crystallography Open Database

Information card for entry 1575337

Preview

Coordinates	1575337.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 D F5 N2 O5 S2
Calculated formula	C16 H12 D F5 N2 O5 S2
Title of publication	A practical photocatalytic strategy for radical (deuterio)difluoromethylation using imidazolium reagents.
Authors of publication	Sun, Chao; Shen, Yinpu; Li, Heyin; Wang, Zhen; Li, Yifan; Huang, Mengjun; Zou, Zhenlei; Liu, Jing; Liu, Ao; Pan, Yi; Zhang, Weigang; Wang, Yi
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	35
Pages of publication	16039 - 16046
a	16.1192 ± 0.0018 Å
b	8.7748 ± 0.0011 Å
c	13.7546 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	1945.5 ± 0.4 Å³
Cell temperature	273.15 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0601
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.1563
Weighted residual factors for all reflections included in the refinement	0.1574
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
302532 (current)	2025-10-06	cif/ Updating files of 1575337, 1575338 Original log message: Adding full bibliography for 1575337--1575338.cif.	1575337.cif
301672	2025-08-07	cif/ Adding structures of 1575337, 1575338 via cif-deposit CGI script.	1575337.cif