Crystallography Open Database

Information card for entry 4328420

Preview

Coordinates	4328420.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H46 Cl2 Cu N2 O4
Calculated formula	C32 H46 Cl2 Cu N2 O4
SMILES	CC(C)(C)c1cc(C(C)(C)C)cc2c1oc1C[OH][Cu]3(Cl)(Cl)([OH]Cc4oc5c(cc(C(C)(C)C)cc5C(C)(C)C)[n]34)[n]21
Title of publication	Versatile Chemical Transformations of Benzoxazole Based Ligands on Complexation with 3d-Metal Ions
Authors of publication	Olga Iasco; Ghenadie Novitchi; Erwann Jeanneau; Jean Bernard Tommasino; Nans Roques; Dominique Luneau
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	2588 - 2596
a	10.1542 ± 0.0006 Å
b	11.812 ± 0.008 Å
c	27.947 ± 0.002 Å
α	90°
β	96.97 ± 0.005°
γ	90°
Cell volume	3327 ± 2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0627
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for all reflections	0.1226
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.1226
Goodness-of-fit parameter for all reflections included in the refinement	0.9913
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4328420.cif
77386	2013-03-26	cif/ Adding structures of 4328420 via cif-deposit CGI script.	4328420.cif