Crystallography Open Database

Information card for entry 1576167

Preview

Coordinates	1576167.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H15 N O3 S
Calculated formula	C15 H15 N O3 S
Title of publication	The Structural Parameter of Spin States of C 1 -Symmetric Four-Coordinate Cobalt Complexes: D 4
Authors of publication	Zheng, Chenggong; Liu, Jiyong; Wang, Yongtao; Li, Haoran; Wang, Yuwen; Lu, Zhan
Journal of publication	Chemical Science
Year of publication	2025
a	8.0536 ± 0.0002 Å
b	5.2646 ± 0.0001 Å
c	16.5289 ± 0.0003 Å
α	90°
β	94.986 ± 0.002°
γ	90°
Cell volume	698.16 ± 0.03 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113.15 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0377
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0924
Weighted residual factors for all reflections included in the refinement	0.0935
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
303159 (current)	2025-11-05	cif/ Adding structures of 1576157, 1576158, 1576159, 1576160, 1576161, 1576162, 1576163, 1576164, 1576165, 1576166, 1576167, 1576168, 1576169, 1576170, 1576171, 1576172, 1576173 via cif-deposit CGI script.	1576167.cif