Crystallography Open Database

Information card for entry 1516506

Preview

Coordinates	1516506.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H24 Cl2 F6 N6 O3 P Ru
Calculated formula	C28 H24 Cl2 F6 N6 O3 P Ru
SMILES	c12c(cc(cc1)OC)[N](=O)[Ru]13([N]2=O)([n]2ccccc2c2cccc[n]12)[n]1ccccc1c1cccc[n]31.C(Cl)Cl.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Trapping of the putative 1,2-dinitrosoarene intermediate of benzofuroxan tautomerization by coordination at ruthenium and exploration of its redox non-innocence
Authors of publication	Chan, Siu-Chung; England, Jason; Wieghardt, Karl; Wong, Chun-Yuen
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	10
Pages of publication	3883
a	14.1173 ± 0.0002 Å
b	15.5837 ± 0.0002 Å
c	28.1669 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	6196.71 ± 0.16 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0555
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1333
Weighted residual factors for all reflections included in the refinement	0.1407
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516506.cif
123370	2014-09-08	cif/ Updating files of 1516502, 1516503, 1516504, 1516505, 1516506 Original log message: Adding full bibliography for 1516502--1516506.cif.	1516506.cif
115561	2014-06-04	cif/ Adding structures of 1516502, 1516503, 1516504, 1516505, 1516506 via cif-deposit CGI script.	1516506.cif