Crystallography Open Database

Information card for entry 7064363

Preview

Coordinates	7064363.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H36 Cl0.32 I6.68 N3 Pt
Calculated formula	C18 H36 Cl0.33 I6.67 N3 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	9.33719 ± 0.00018 Å
b	9.33719 ± 0.00018 Å
c	37.1328 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	3237.35 ± 0.14 Å³
Cell temperature	413 ± 2 K
Ambient diffraction temperature	413 ± 2 K
Number of distinct elements	6
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.092
Residual factor for significantly intense reflections	0.0674
Weighted residual factors for significantly intense reflections	0.2035
Weighted residual factors for all reflections included in the refinement	0.2157
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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.	7064363.cif
305245	2026-04-02	cif/ Adding structures of 7064362, 7064363, 7064364 via cif-deposit CGI script.	7064363.cif