Crystallography Open Database

Information card for entry 4113772

Preview

Coordinates	4113772.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H31 Cl2 N3 O12 Ru
Calculated formula	C29 Cl2 N3 O12 Ru
SMILES	[Ru]123(Oc4c(O1)cc(cc4C(C)(C)C)C(C)(C)C)([OH2])[n]1ccccc1c1[n]2c(ccc1)c1[n]3cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
Title of publication	Characterization of a Stable Ruthenium Complex with an Oxyl Radical
Authors of publication	Katsuaki Kobayashi; Hideki Ohtsu; Tohru Wada; Tatsuhisa Kato; Koji Tanaka
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	6729 - 6739
a	10.989 ± 0.002 Å
b	11.062 ± 0.002 Å
c	15.058 ± 0.002 Å
α	91.681 ± 0.004°
β	103.517 ± 0.005°
γ	109.252 ± 0.006°
Cell volume	1668.9 ± 0.5 Å³
Cell temperature	173.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.064
Weighted residual factors for all reflections included in the refinement	0.074
Goodness-of-fit parameter for all reflections included in the refinement	1.605
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4113772.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113772.cif
67044	2012-09-18	cif/ Adding structures of 4113772 via cif-deposit CGI script.	4113772.cif