Crystallography Open Database

Information card for entry 1515109

Preview

Coordinates	1515109.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H53 Co2 F18 N14 O3 P3
Calculated formula	C47 H53 Co2 F18 N14 O3 P3
SMILES	[Co]1234(OO[Co]567([n]8n4c(c4[n]3cccc4)cc8c3[n]5cccc3)[n]3ccn(C)c3c3[n]6c(ccc3)c3n(C)cc[n]73)[n]3ccn(C)c3c3[n]1c(ccc3)c1n(C)cc[n]21.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=C(C)C.CCCCC
Title of publication	Cobalt analogs of Ru-based water oxidation catalysts: overcoming thermodynamic instability and kinetic lability to achieve electrocatalytic O2 evolution
Authors of publication	Rigsby, Matthew L.; Mandal, Sukanta; Nam, Wonwoo; Spencer, Lara C.; Llobet, Antoni; Stahl, Shannon S.
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	10
Pages of publication	3058
a	12.15 ± 0.004 Å
b	13.31 ± 0.004 Å
c	17.433 ± 0.005 Å
α	95.7 ± 0.02°
β	96.001 ± 0.019°
γ	107.53 ± 0.03°
Cell volume	2648 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0438
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.1095
Weighted residual factors for all reflections included in the refinement	0.1132
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1515109.cif
110866	2014-04-20	cif/ Adding structures of 1515108, 1515109 via cif-deposit CGI script.	1515109.cif