Crystallography Open Database

Information card for entry 1516410

Preview

Coordinates	1516410.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 Cl2 Cu N4 O6
Calculated formula	C20 H24 Cl2 Cu N4 O6
Title of publication	A spectroscopic investigation of a tridentate Cu-complex mimicking the tyrosine-histidine cross-link of cytochrome C oxidase.
Authors of publication	Offenbacher, Adam; White, Kimberly N.; Sen, Indranil; Oliver, Allen G.; Konopelski, Joseph P.; Barry, Bridgette A.; Einarsdóttir, Olöf
Journal of publication	The journal of physical chemistry. B
Year of publication	2009
Journal volume	113
Journal issue	20
Pages of publication	7407 - 7417
a	6.6825 ± 0.0008 Å
b	16.2052 ± 0.0019 Å
c	20.21 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2188.6 ± 0.4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0612
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.0792
Weighted residual factors for all reflections included in the refinement	0.0872
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516410.cif
114842	2014-05-29	cif/ Adding structures of 1516410 via cif-deposit CGI script.	1516410.cif