Crystallography Open Database

Information card for entry 7247224

Preview

Coordinates	7247224.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H18 Cl3 N3
Calculated formula	C6 H18 Cl3 N3
SMILES	[Cl-].[Cl-].[Cl-].C1C[NH2+]CC[NH2+]CC[NH2+]1
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	10.9842 ± 0.0003 Å
b	7.9342 ± 0.0002 Å
c	25.1271 ± 0.0007 Å
α	90°
β	91.717 ± 0.002°
γ	90°
Cell volume	2188.86 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0583
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1302
Weighted residual factors for all reflections included in the refinement	0.134
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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.	7247224.cif
285808	2023-08-18	cif/ Adding structures of 7247224, 7247225 via cif-deposit CGI script.	7247224.cif