Crystallography Open Database

Information card for entry 1512829

Preview

Coordinates	1512829.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 Cl N4 O3 Re
Calculated formula	C14 H14 Cl N4 O3 Re
SMILES	CCCCN1C=CN2C1=[Re](Cl)(C#[O])(C#[O])(C#[O])[n]1c2nccc1
Title of publication	Synthesis, structure and luminescent properties of rhenium(I) carbonyl complexes containing pyrimidine-functionalized N-heterocyclic carbenes
Authors of publication	Gao-Feng Wang; Yuan-Zhong Liu; Xue-Tai Chen; You-Xuan Zheng; Zi-Ling Xue
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	394
Pages of publication	488 - 493
a	6.9142 ± 0.0007 Å
b	7.9952 ± 0.0008 Å
c	15.4083 ± 0.0015 Å
α	89.073 ± 0.001°
β	80.338 ± 0.002°
γ	89.917 ± 0.001°
Cell volume	839.58 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0186
Residual factor for significantly intense reflections	0.0177
Weighted residual factors for significantly intense reflections	0.0452
Weighted residual factors for all reflections included in the refinement	0.0455
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1512829.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512829.cif
90976	2013-11-22	cif/ Adding structures of 1512829 via cif-deposit CGI script.	1512829.cif