Crystallography Open Database

Information card for entry 7248609

Preview

Coordinates	7248609.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H13 Cl N2 O4
Calculated formula	C5 H13 Cl N2 O4
Title of publication	A homochiral polar molecular piezoelectric material with phase transition and high piezoelectricity precisely designed by cyanomethyl group substitution
Authors of publication	Yang, Shu-Jing; Bai, Yong-Ju; Qi, Jun-Chao; Huang, Xiao-Yun; Shen, Xin; Lu, Yan-Zi; Xia, Zhang-Tian; Lv, Hui-Peng; Liao, Wei-Qiang
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	22
Pages of publication	2883 - 2890
a	8.1484 ± 0.0002 Å
b	8.1484 ± 0.0002 Å
c	26.8449 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1782.41 ± 0.1 Å³
Cell temperature	172.8 ± 0.2 K
Ambient diffraction temperature	172.8 ± 0.2 K
Number of distinct elements	5
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0457
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1015
Weighted residual factors for all reflections included in the refinement	0.105
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
292941 (current)	2024-07-05	cif/ Updating files of 7248609, 7248610, 7248611 Original log message: Adding full bibliography for 7248609--7248611.cif.	7248609.cif
291863	2024-05-16	cif/ Adding structures of 7248609, 7248610, 7248611 via cif-deposit CGI script.	7248609.cif