Crystallography Open Database

Information card for entry 1543613

Preview

Coordinates	1543613.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H34 Cu2 N26 O2
Calculated formula	C13 H34 Cu2 N26 O2
SMILES	[Cu]12([NH2]CCC[NH2]1)[NH2]CCC[NH2]2.[Cu]1(n2c(nnn2)/N=N/c2[n]nnn2)([NH2]CCC[NH2]1)n1c(nnn1)/N=N/c1[n]nnn1.O.O
Title of publication	Chlorine anion-pi and pi‒pi- interactions in two tetrazolyl derivative based Cu2+ complexes and quantum chemical calculations
Authors of publication	Nan Li; Wen-Bin Chen; Yang-Fan Guan; Zhen-Jie OuYang; Wen Dong
Journal of publication	Inorganica Chimica Acta
Year of publication	2014
Pages of publication	349 - 352
a	25.6175 ± 0.0004 Å
b	8.1931 ± 0.0001 Å
c	13.6443 ± 0.0003 Å
α	90°
β	98.522 ± 0.001°
γ	90°
Cell volume	2832.14 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0488
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0903
Weighted residual factors for all reflections included in the refinement	0.0949
Goodness-of-fit parameter for all reflections included in the refinement	1.238
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
211137 (current)	2018-09-24	cif/ Removing DOI prefixes from 127 CIF files using cif_fix_values r6433.	1543613.cif
184230	2016-07-05	cif/ Adding structures of 1543613 via cif-deposit CGI script.	1543613.cif