Crystallography Open Database

Information card for entry 4113771

Preview

Coordinates	4113771.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H37 N3 O5 Ru
Calculated formula	C32 N3 O5 Ru
SMILES	[Ru]123(Oc4c(O1)c(cc(c4)C(C)(C)C)C(C)(C)C)(OC(=O)C)[n]1ccccc1c1[n]2c(ccc1)c1[n]3cccc1.OC
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	8.391 ± 0.005 Å
b	9.318 ± 0.006 Å
c	21.46 ± 0.02 Å
α	86.59 ± 0.02°
β	81.85 ± 0.02°
γ	65.66 ± 0.01°
Cell volume	1513.3 ± 1.9 Å³
Cell temperature	173.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.05
Weighted residual factors for all reflections included in the refinement	0.073
Goodness-of-fit parameter for all reflections included in the refinement	1.89
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.	4113771.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113771.cif
67043	2012-09-18	cif/ Adding structures of 4113771 via cif-deposit CGI script.	4113771.cif