Crystallography Open Database

Information card for entry 4340539

Preview

Coordinates	4340539.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H103 B4 Cu4 F16 N21 O4
Calculated formula	C60 H76 B4 Cu4 F16 N12 O4
Title of publication	Multicopper models for the laccase active site: effect of nuclearity on electrocatalytic oxygen reduction.
Authors of publication	Tse, Edmund C. M.; Schilter, David; Gray, Danielle L.; Rauchfuss, Thomas B.; Gewirth, Andrew A.
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	16
Pages of publication	8505 - 8516
a	9.8961 ± 0.0008 Å
b	16.7157 ± 0.0013 Å
c	16.8849 ± 0.0013 Å
α	62.202 ± 0.001°
β	87.664 ± 0.001°
γ	73.505 ± 0.001°
Cell volume	2355.2 ± 0.3 Å³
Cell temperature	168 ± 2 K
Ambient diffraction temperature	168 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0586
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1201
Weighted residual factors for all reflections included in the refinement	0.1257
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
179508 (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 4/34/05.	4340539.cif
122894	2014-09-06	cif/ Updating files of 4340538, 4340539 Original log message: Adding full bibliography for 4340538--4340539.cif.	4340539.cif
120880	2014-07-30	cif/ Adding structures of 4340538, 4340539 via cif-deposit CGI script.	4340539.cif