Crystallography Open Database

Information card for entry 1512830

Preview

Coordinates	1512830.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H16 Cl N4 O3 Re
Calculated formula	C19 H16 Cl N4 O3 Re
SMILES	C12N(C=CN1c1c(cc(cc1C)C)C)c1[n](cccn1)[Re]=2(C#[O])(C#[O])(C#[O])Cl
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	17.073 ± 0.014 Å
b	9.43 ± 0.008 Å
c	12.726 ± 0.01 Å
α	90°
β	95.885 ± 0.013°
γ	90°
Cell volume	2038 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0644
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.1493
Weighted residual factors for all reflections included in the refinement	0.1599
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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.	1512830.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512830.cif
90977	2013-11-22	cif/ Adding structures of 1512830 via cif-deposit CGI script.	1512830.cif