Crystallography Open Database

Information card for entry 1569598

Preview

Coordinates	1569598.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H16 Cd N4 S3
Calculated formula	C9 H16 Cd N4 S3
Title of publication	Targeted regulation and optimization of multifunctional phase transition materials by novel void occupancy engineering.
Authors of publication	Wang, Zhi-Jie; Ni, Hao-Fei; Zhang, Tie; Li, Jie; Lun, Meng-Meng; Fu, Da-Wei; Zhang, Zhi-Xu; Zhang, Yi
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	34
Pages of publication	9041 - 9047
a	10.7498 ± 0.0007 Å
b	9.0463 ± 0.0008 Å
c	16.0214 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1558 ± 0.2 Å³
Cell temperature	298.45 ± 0.1 K
Ambient diffraction temperature	298.45 ± 0.1 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.1031
Residual factor for significantly intense reflections	0.0854
Weighted residual factors for significantly intense reflections	0.2717
Weighted residual factors for all reflections included in the refinement	0.2832
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
286072 (current)	2023-09-05	cif/ Updating files of 1569598, 1569599, 1569600, 1569601, 1569602, 1569603, 1569604 Original log message: Adding full bibliography for 1569598--1569604.cif.	1569598.cif
285410	2023-08-02	cif/ Adding structures of 1569598, 1569599, 1569600, 1569601, 1569602, 1569603, 1569604 via cif-deposit CGI script.	1569598.cif