Crystallography Open Database

Information card for entry 4324890

Preview

Coordinates	4324890.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	trans copper(II) valinate
Chemical name	trans bis(valinato)copper(II)
Formula	C10 H20 Cu N2 O4
Calculated formula	C10 H20 Cu N2 O4
SMILES	[Cu]12(OC(=O)[C@@H]([NH2]1)C(C)C)OC(=O)[C@@H]([NH2]2)C(C)C
Title of publication	Combined Experimental and Computational Study of cis-trans Isomerism in Bis(l-valinato)copper(II)
Authors of publication	Marijana Marković; Nenad Judaš; Jasmina Sabolović
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	3632 - 3644
a	4.9048 ± 0.0004 Å
b	5.2422 ± 0.0003 Å
c	12.2131 ± 0.0008 Å
α	79.356 ± 0.005°
β	89.844 ± 0.006°
γ	79.42 ± 0.006°
Cell volume	303.21 ± 0.04 Å³
Cell temperature	295 ± 1 K
Ambient diffraction temperature	295 ± 1 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0181
Residual factor for significantly intense reflections	0.0181
Weighted residual factors for significantly intense reflections	0.0513
Weighted residual factors for all reflections included in the refinement	0.0513
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	4324890.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4324890.cif
43341	2012-03-14	../uploads/cif-deposit/cod/cif Adding structures of 4324890 via cif-deposit CGI script.	4324890.cif