Crystallography Open Database

Information card for entry 7247225

Preview

Coordinates	7247225.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H18 Cl3 N3
Calculated formula	C6 H18 Cl3 N3
Title of publication	High temperature switchable dielectric properties in molecular crystal material 1,4,7-triazacyclononane trihydrochloride
Authors of publication	Hu, Zheng-Hui; Gong, Chen; Sun, Shu-Qi; Liu, Xin-Yu; Gao, Ji-Xing
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	37
Pages of publication	5304 - 5309
a	8.0176 ± 0.0006 Å
b	8.0176 ± 0.0006 Å
c	15.1832 ± 0.0012 Å
α	90°
β	90°
γ	120°
Cell volume	845.25 ± 0.11 Å³
Cell temperature	403 ± 2 K
Ambient diffraction temperature	403 ± 2 K
Number of distinct elements	4
Space group number	166
Hermann-Mauguin space group symbol	R -3 m :H
Hall space group symbol	-R 3 2"
Residual factor for all reflections	0.1271
Residual factor for significantly intense reflections	0.1164
Weighted residual factors for significantly intense reflections	0.3415
Weighted residual factors for all reflections included in the refinement	0.3539
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
286725 (current)	2023-10-06	cif/ Updating files of 7247224, 7247225 Original log message: Adding full bibliography for 7247224--7247225.cif.	7247225.cif
285808	2023-08-18	cif/ Adding structures of 7247224, 7247225 via cif-deposit CGI script.	7247225.cif