Crystallography Open Database

Information card for entry 4113773

Preview

Coordinates	4113773.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H31 N3 O6 Ru
Calculated formula	C29 N3 O6 Ru
SMILES	[Ru]123(Oc4c(O1)cc(cc4C(C)(C)C)C(C)(C)C)([OH2])[n]1ccccc1c1[n]2c(ccc1)c1[n]3cccc1.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	24.688 ± 0.002 Å
b	24.688 ± 0.002 Å
c	10.0934 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	6151.9 ± 0.9 Å³
Cell temperature	173.1 K
Number of distinct elements	5
Space group number	82
Hermann-Mauguin space group symbol	I -4
Hall space group symbol	I -4
Residual factor for significantly intense reflections	0.048
Weighted residual factors for all reflections included in the refinement	0.057
Goodness-of-fit parameter for all reflections included in the refinement	0.855
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.	4113773.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113773.cif
67045	2012-09-18	cif/ Adding structures of 4113773 via cif-deposit CGI script.	4113773.cif