Crystallography Open Database

Information card for entry 4106470

Preview

Coordinates	4106470.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H29 F18 N6 O2 P3 Ru
Calculated formula	C28 H27 F18 N6 O2 P3 Ru
SMILES	[Ru]123(=O)([N](Cc4[nH+]cccc4)(Cc4[n]1cccc4)Cc1[n]2cccc1)[n]1ccccc1c1[n]3cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O
Title of publication	Formation of a Ruthenium(IV)-Oxo Complex by Electron-Transfer Oxidation of a Coordinatively Saturated Ruthenium(II) Complex and Detection of Oxygen-Rebound Intermediates in C-H Bond Oxygenation
Authors of publication	Takahiko Kojima; Kazuya Nakayama; Kenichiro Ikemura; Takashi Ogura; Shunichi Fukuzumi
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	11692 - 11700
a	19.516 ± 0.004 Å
b	12.763 ± 0.002 Å
c	28.775 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	7167 ± 2 Å³
Cell temperature	123.1 K
Ambient diffraction temperature	123.1 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.2005
Goodness-of-fit parameter for all reflections included in the refinement	1.237
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.	4106470.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106470.cif
53271	2012-04-19	cif/ Adding structures of 4106470 via cif-deposit CGI script.	4106470.cif