Crystallography Open Database

Information card for entry 7043653

Preview

Coordinates	7043653.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H22 Cl5 Cu N3 O2
Calculated formula	C6 H22 Cl5 Cu N3 O2
SMILES	C1C[NH2+]CC[NH+]1CC[NH3+].[Cl-][Cu](Cl)(Cl)([Cl-])[Cl-].O.O
Title of publication	Sequential dielectric phase transitions induced by the vibrations of water molecules in an organic-inorganic hybrid halide (N-(2-ammoniumethyl)piperazinium) CuCl5·2H2O
Authors of publication	Wang, Zhongxia; Lu, Yang; Zafar, Zainab; Liu, Yu-Ling; Chen, Hai-Peng; Ge, Jia-Zhen
Journal of publication	Dalton Trans.
Year of publication	2017
a	9.538 ± 0.004 Å
b	9.165 ± 0.004 Å
c	17.786 ± 0.008 Å
α	90°
β	97.736 ± 0.006°
γ	90°
Cell volume	1540.6 ± 1.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0383
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.0938
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
198773 (current)	2017-07-18	cif/ Adding structures of 7043652, 7043653, 7043654, 7043655, 7043656, 7043657 via cif-deposit CGI script.	7043653.cif