Crystallography Open Database

Information card for entry 4304487

Preview

Coordinates	4304487.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 Cl Cu N5 O2
Calculated formula	C16 H14 Cl Cu N5 O2
SMILES	C1(=NN([Cu]2([N](=N1)c1c(cccc1)[O]2C)Cl)c1c(cccc1)OC)C#N
Title of publication	Transition Metal Complexes of 3-Cyano- and 3-Nitroformazans
Authors of publication	Joe B. Gilroy; Brian O. Patrick; Robert McDonald; Robin G. Hicks
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	1287 - 1294
a	13.3276 ± 0.0015 Å
b	7.1885 ± 0.0006 Å
c	17.4215 ± 0.0019 Å
α	90°
β	91.044 ± 0.003°
γ	90°
Cell volume	1668.8 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0729
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.0786
Weighted residual factors for all reflections included in the refinement	0.0877
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
179082 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/44.	4304487.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4304487.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4304487.cif
1163	2010-05-11	cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition.	4304487.cif