Crystallography Open Database

Information card for entry 8103349

Preview

Coordinates	8103349.cif

Structure parameters

Chemical name	(4'-(4-t-butylphenyl)-2,2':6',2''-terpyridyl)copper(II) dichloride
Formula	C25 H23 Cl2 Cu N3 O0
Calculated formula	C25 H23 Cl2 Cu N3
SMILES	[Cu]12(Cl)(Cl)[n]3c(cccc3)c3[n]2c(c2[n]1cccc2)cc(c1ccc(C(C)(C)C)cc1)c3
Title of publication	Crystal structure of dichloro(4'-(4-t-butylphenyl)-2,2':6',2''-terpyridyl)copper(II), CuCl2(C25H23N3)
Authors of publication	Daocheng Xia; Lifeng Liu; Xiuying Ma; Jingxia Ma; Jihuan Yao
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2012
Journal volume	227
Journal issue	2
Pages of publication	133
a	7.8744 ± 0.0003 Å
b	10.9456 ± 0.0005 Å
c	25.9386 ± 0.001 Å
α	90°
β	94.129 ± 0.003°
γ	90°
Cell volume	2229.85 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0861
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.1198
Goodness-of-fit parameter for all reflections included in the refinement	1.117
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
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8103349.cif
62110	2012-07-07	cif/ Adding structures of 8103349 via cif-deposit CGI script.	8103349.cif