Crystallography Open Database

Information card for entry 7064391

Preview

Coordinates	7064391.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H24 N2 O4 S2
Calculated formula	C18 H24 N2 O4 S2
Title of publication	H2O-controlled selective disulfide etherification and thiocyanation of pyrroles via linear paired electrolysis
Authors of publication	Liu, Shuai; Liu, Yu-Tao; Liu, Jiahui; Chen, Zihao; Ding, Yue; Wu, Qiong; Zhang, Tian-Shu; Ding, Weijie
Journal of publication	New Journal of Chemistry
Year of publication	2026
Journal volume	50
Journal issue	20
Pages of publication	8727 - 8732
a	8.5875 ± 0.001 Å
b	10.6673 ± 0.001 Å
c	11.4787 ± 0.0014 Å
α	78.905 ± 0.004°
β	85.544 ± 0.004°
γ	85.215 ± 0.004°
Cell volume	1026.2 ± 0.2 Å³
Cell temperature	302 K
Ambient diffraction temperature	302 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	0.048
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.1145
Weighted residual factors for all reflections included in the refinement	0.1223
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
306470 (current)	2026-06-05	cif/ Updating files of 7064391 Original log message: Adding full bibliography for 7064391.cif.	7064391.cif
305663	2026-04-30	cif/ Adding structures of 7064391 via cif-deposit CGI script.	7064391.cif