Crystallography Open Database

Information card for entry 7025507

Preview

Coordinates	7025507.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H19 F3 N5 O6 Re S
Calculated formula	C24 H19 F3 N5 O6 Re S
SMILES	[Re]12([NH](c3c(n4[n]1ccc4)cc(cc3)C)c1c(n3[n]2ccc3)cc(cc1)C)(C#[O])(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F
Title of publication	Chemical switching behaviour of tricarbonylrhenium(I) complexes of a new redox active 'pincer' ligand.
Authors of publication	Wanniarachchi, Sarath; Liddle, Brendan J.; Toussaint, John; Lindeman, Sergey V.; Bennett, Brian; Gardinier, James R.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	13
Pages of publication	3167 - 3169
a	8.1784 ± 0.0002 Å
b	18.4766 ± 0.0004 Å
c	17.1772 ± 0.0004 Å
α	90°
β	90.926 ± 0.001°
γ	90°
Cell volume	2595.29 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0205
Residual factor for significantly intense reflections	0.0196
Weighted residual factors for significantly intense reflections	0.0509
Weighted residual factors for all reflections included in the refinement	0.0514
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
179961 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/55.	7025507.cif
93084	2014-01-12	cif/ Adding structures of 7025504, 7025505, 7025506, 7025507, 7025508 via cif-deposit CGI script.	7025507.cif