Crystallography Open Database

Information card for entry 4317059

Preview

Coordinates	4317059.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 Br Cl Cu N4 O4
Calculated formula	C18 H18 Br Cl Cu N4 O4
SMILES	Br[Cu]123[n]4ccccc4C[N]3(Cc3[n]2cccc3)Cc2[n]1cccc2.Cl(=O)(=O)(=O)[O-]
Title of publication	Structural Comparison of Copper(I) and Copper(II) Complexes with Tris(2-pyridylmethyl)amine Ligand
Authors of publication	William T. Eckenhoff; Tomislav Pintauer
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	10617 - 10626
a	14.2907 ± 0.0006 Å
b	9.5062 ± 0.0004 Å
c	29.7578 ± 0.0013 Å
α	90°
β	92.381 ± 0.001°
γ	90°
Cell volume	4039.1 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.0511
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0771
Weighted residual factors for all reflections included in the refinement	0.0816
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4317059.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4317059.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317059.cif
10571	2011-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4317059 via cif-deposit CGI script.	4317059.cif