Crystallography Open Database

Information card for entry 4341769

Preview

Coordinates	4341769.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 Cu N4 O9 S
Calculated formula	C21 H20 Cu N4 O9 S
SMILES	[Cu]12([OH]C)([n]3c(O)cccc3c3[n]2c(O)ccc3)[n]2c(O)cccc2c2[n]1c(O)ccc2.S(=O)(=O)([O-])[O-]
Title of publication	Studies of the Pathways Open to Copper Water Oxidation Catalysts Containing Proximal Hydroxy Groups During Basic Electrocatalysis.
Authors of publication	Gerlach, Deidra L.; Bhagan, Salome; Cruce, Alex A.; Burks, Dalton B.; Nieto, Ismael; Truong, Hai T.; Kelley, Steven P.; Herbst-Gervasoni, Corey J; Jernigan, Katherine L.; Bowman, Michael K.; Pan, Shanlin; Zeller, Matthias; Papish, Elizabeth T.
Journal of publication	Inorganic chemistry
Year of publication	2014
Pages of publication	141203162841007
a	9.8706 ± 0.0004 Å
b	14.4492 ± 0.0006 Å
c	15.7778 ± 0.0006 Å
α	90°
β	93.124 ± 0.002°
γ	90°
Cell volume	2246.92 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0592
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0805
Weighted residual factors for all reflections included in the refinement	0.0873
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
179520 (current)	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/17.	4341769.cif
128214	2014-12-06	cif/ Adding structures of 4341769, 4341770, 4341771, 4341772, 4341773 via cif-deposit CGI script.	4341769.cif