Crystallography Open Database

Information card for entry 2022158

2022157 << 2022158 >> 2022159

Preview

Coordinates	2022158.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis(8-methoxyquinoline-κ^2^<i>N</i>,<i>O</i>)bis(thiocyanato-κ<i>N</i>)copper(II)
Formula	C22 H18 Cu N4 O2 S2
Calculated formula	C22 H18 Cu N4 O2 S2
SMILES	c1c2c3[n](ccc2)[Cu]2(N=C=S)(N=C=S)([n]4c5c(cccc5ccc4)[O]2C)[O](C)c3cc1
Title of publication	Tracking the dissolution‒recrystallization structural transformation (DRST) of copper(II) complexes: a combined crystallographic, mass spectrometric and DFT study
Authors of publication	Deng, Qian-Jun; Chen, Min; Chen, Dong-Chu; Long, Hang-Yu; Chen, Chang-Ai
Journal of publication	Acta Crystallographica Section C
Year of publication	2020
Journal volume	76
Journal issue	7
a	9.794 ± 0.0003 Å
b	9.794 ± 0.0003 Å
c	19.8673 ± 0.0008 Å
α	90°
β	90°
γ	120°
Cell volume	1650.4 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	154
Hermann-Mauguin space group symbol	P 32 2 1
Hall space group symbol	P 32 2"
Residual factor for all reflections	0.0645
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1408
Weighted residual factors for all reflections included in the refinement	0.1487
Goodness-of-fit parameter for all reflections included in the refinement	1.113
Diffraction radiation probe	x-ray
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
252976 (current)	2020-06-06	cif/ hkl/ Adding structures of 2022158, 2022159 via cif-deposit CGI script.	2022158.cif