Crystallography Open Database

Information card for entry 1516503

Preview

Coordinates	1516503.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H18 Cl2 N2 O7 Ru S3
Calculated formula	C13 H18 Cl2 N2 O7 Ru S3
SMILES	c12c(cc(cc1)OC)[N](=O)[Ru]13(Cl)([N]2=O)[S]2CC[S]1CC[S]3CC2.Cl(=O)(=O)(=O)[O-]
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	16.4668 ± 0.0003 Å
b	19.6645 ± 0.0003 Å
c	12.6551 ± 0.0003 Å
α	90°
β	106.281 ± 0.002°
γ	90°
Cell volume	3933.53 ± 0.14 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0362
Residual factor for significantly intense reflections	0.0272
Weighted residual factors for significantly intense reflections	0.0567
Weighted residual factors for all reflections included in the refinement	0.0613
Goodness-of-fit parameter for all reflections included in the refinement	1.131
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	1516503.cif
123370	2014-09-08	cif/ Updating files of 1516502, 1516503, 1516504, 1516505, 1516506 Original log message: Adding full bibliography for 1516502--1516506.cif.	1516503.cif
115561	2014-06-04	cif/ Adding structures of 1516502, 1516503, 1516504, 1516505, 1516506 via cif-deposit CGI script.	1516503.cif