Crystallography Open Database

Information card for entry 7025988

Preview

Coordinates	7025988.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 Cl2 N4 O2
Calculated formula	C15 H12 Cl2 N4 O2
SMILES	C1(/C(=C(C(=O)N(C1=O)CC)C#N)C)=N/Nc1cc(c(cc1)Cl)Cl
Title of publication	The first observation of azo-hydrazone and cis-trans tautomerisms for disperse yellow dyes and their nickel(II) and copper(II) complexes.
Authors of publication	You, Wei; Zhu, Hao-Yu; Huang, Wei; Hu, Bin; Fan, Ying; You, Xiao-Zeng
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	34
Pages of publication	7876 - 7880
a	7.3689 ± 0.0016 Å
b	20.067 ± 0.004 Å
c	21.444 ± 0.005 Å
α	90°
β	94.617 ± 0.004°
γ	90°
Cell volume	3160.7 ± 1.2 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 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	0.2379
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.0811
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	0.667
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
179965 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/59.	7025988.cif
93373	2014-01-13	cif/ Adding structures of 7025988, 7025989, 7025990, 7025991, 7025992 via cif-deposit CGI script.	7025988.cif