Crystallography Open Database

Information card for entry 7216400

Preview

Coordinates	7216400.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 Cu N2 O4
Calculated formula	C18 H18 Cu N2 O4
SMILES	[Cu]123OC(=C(C=[N]3c3c([N]2=CC(=C(O1)C)C(=O)C)cccc3)C(=O)C)C
Title of publication	Water channels and zipper structures in Schiff base-like Cu(ii) and Ni(ii) mononuclear complexes
Authors of publication	Lochenie, Charles; Schlamp, Stephan; Railliet, Antoine P.; Robeyns, Koen; Weber, Birgit; Garcia, Yann
Journal of publication	CrystEngComm
Year of publication	2014
a	11.2596 ± 0.0002 Å
b	23.9363 ± 0.0004 Å
c	6.9871 ± 0.0002 Å
α	90°
β	103.591 ± 0.002°
γ	90°
Cell volume	1830.38 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0438
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1117
Weighted residual factors for all reflections included in the refinement	0.1134
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
180495 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/64.	7216400.cif
116014	2014-06-06	cif/ Adding structures of 7216397, 7216398, 7216399, 7216400, 7216401, 7216402 via cif-deposit CGI script.	7216400.cif