Crystallography Open Database

Information card for entry 4123701

Preview

Coordinates	4123701.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H38 Cu N6 O6
Calculated formula	C22 H38 Cu N6 O6
Title of publication	Redox Non-innocent Ligand Controls Water Oxidation Overpotential in a New Family of Mononuclear Cu-Based Efficient Catalysts.
Authors of publication	Garrido-Barros, Pablo; Funes-Ardoiz, Ignacio; Drouet, Samuel; Benet-Buchholz, Jordi; Maseras, Feliu; Llobet, Antoni
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	21
Pages of publication	6758 - 6761
a	13.082 ± 0.003 Å
b	6.8151 ± 0.0016 Å
c	19.224 ± 0.004 Å
α	90°
β	93.616 ± 0.007°
γ	90°
Cell volume	1710.5 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0987
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1532
Weighted residual factors for all reflections included in the refinement	0.166
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4123701.cif
138234	2015-06-05	cif/ Updating files of 4123699, 4123700, 4123701 Original log message: Adding full bibliography for 4123699--4123701.cif.	4123701.cif
137262	2015-05-23	cif/ Adding structures of 4123699, 4123700, 4123701 via cif-deposit CGI script.	4123701.cif