Crystallography Open Database

Information card for entry 7064362

Preview

Coordinates	7064362.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H36 Cl0.33 I6.67 N3 Pt
Calculated formula	C22.08 Cl0.56 I6.44 Pt
Title of publication	A hybrid metal–halide antiperovskite semiconductor ferroelectric
Authors of publication	Zhou, Wen; Shi, Chao; Xu, Liang; Wang, Ze-Jie; Wang, Na; Liao, Rong-Meng; An, Zhen; Ye, Heng-Yun; Miao, Le-Ping
Journal of publication	New Journal of Chemistry
Year of publication	2026
Journal volume	50
Journal issue	17
Pages of publication	7432 - 7437
a	9.3753 ± 0.0005 Å
b	9.3753 ± 0.0005 Å
c	9.3753 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	824.05 ± 0.08 Å³
Cell temperature	473 ± 2 K
Ambient diffraction temperature	473 ± 2 K
Number of distinct elements	6
Space group number	221
Hermann-Mauguin space group symbol	P m -3 m
Hall space group symbol	-P 4 2 3
Residual factor for all reflections	0.104
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.1585
Weighted residual factors for all reflections included in the refinement	0.1835
Goodness-of-fit parameter for all reflections included in the refinement	0.887
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
306459 (current)	2026-06-05	cif/ Updating files of 7064362, 7064363, 7064364 Original log message: Adding full bibliography for 7064362--7064364.cif.	7064362.cif
305245	2026-04-02	cif/ Adding structures of 7064362, 7064363, 7064364 via cif-deposit CGI script.	7064362.cif