Crystallography Open Database

Information card for entry 4335591

Preview

Coordinates	4335591.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H41 F12 N7 O P2 Ru
Calculated formula	C45 H41 F12 N7 O P2 Ru
Title of publication	Water Oxidation with Mononuclear Ruthenium(II) Polypyridine Complexes Involving a Direct RuIV=O Pathway in Neutral and Alkaline Media
Authors of publication	Yosra M. Badiei; Dmitry E. Polyansky; James T. Muckerman; David J. Szalda; Rubabe Haberdar; Ruifa Zong; Randolph P. Thummel; Etsuko Fujita
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	8845 - 8850
a	15.6693 ± 0.0018 Å
b	18.5166 ± 0.0018 Å
c	16.0579 ± 0.0017 Å
α	90°
β	98.912 ± 0.007°
γ	90°
Cell volume	4602.8 ± 0.9 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1975
Residual factor for significantly intense reflections	0.0708
Weighted residual factors for significantly intense reflections	0.1503
Weighted residual factors for all reflections included in the refinement	0.1796
Goodness-of-fit parameter for all reflections included in the refinement	0.87
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
179458 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/55.	4335591.cif
101525	2014-02-14	cif/ Adding structures of 4335591 via cif-deposit CGI script.	4335591.cif