Crystallography Open Database

Information card for entry 7025508

Preview

Coordinates	7025508.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H18 N5 O3 Re
Calculated formula	C23 H18 N5 O3 Re
SMILES	[Re]12([n]3n(ccc3)c3cc(ccc3N2c2c(n3[n]1ccc3)cc(cc2)C)C)(C#[O])(C#[O])C#[O]
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	24.5632 ± 0.0005 Å
b	11.8412 ± 0.0003 Å
c	15.4073 ± 0.0003 Å
α	90°
β	110.157 ± 0.001°
γ	90°
Cell volume	4206.86 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0173
Residual factor for significantly intense reflections	0.0172
Weighted residual factors for significantly intense reflections	0.0489
Weighted residual factors for all reflections included in the refinement	0.049
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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.	7025508.cif
93084	2014-01-12	cif/ Adding structures of 7025504, 7025505, 7025506, 7025507, 7025508 via cif-deposit CGI script.	7025508.cif