Crystallography Open Database

Information card for entry 7242951

Preview

Coordinates	7242951.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H16 Cl2 N2 O8
Calculated formula	C13 H16 Cl2 N2 O8
Title of publication	Para‒ferroelectric phase transition induces an excellent second harmonic generation response and a prominent switchable dielectric constant change based on a metal-free ionic crystal
Authors of publication	Han, Ding-Chong; Li, Yu-Kong; Liu, Yao; Tan, Yu-Hui; Tang, Yun-Zhi; Wei, Wen-Juan; Du, Peng-Kang; Zhang, Hao
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	31
Pages of publication	5306 - 5313
a	13.0155 ± 0.0007 Å
b	13.2744 ± 0.0007 Å
c	4.9013 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	846.81 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0766
Residual factor for significantly intense reflections	0.0657
Weighted residual factors for significantly intense reflections	0.197
Weighted residual factors for all reflections included in the refinement	0.212
Goodness-of-fit parameter for all reflections included in the refinement	1.182
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
268672 (current)	2021-09-06	cif/ Updating files of 7242951 Original log message: Adding full bibliography for 7242951.cif.	7242951.cif
265689	2021-06-03	cif/ Adding structures of 7242951 via cif-deposit CGI script.	7242951.cif