Crystallography Open Database

Information card for entry 7028438

Preview

Coordinates	7028438.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 N5 O4 Re
Calculated formula	C22 H16 N5 O4 Re
SMILES	C(#[O])[Re]1(C#[O])(C#[O])([n]2cccc3c(ccc(c23)O1)N=Nc1ccccc1)[n]1ccn(c1)C
Title of publication	Synthesis, structure and spectroscopic properties of Re(i) complexes incorporating 5-arylazo-8-hydroxyquinoline: a density functional theory/time-dependent density functional theory investigation.
Authors of publication	Sarkar, Rupa; Mondal, Pallab; Rajak, Kajal Krishna
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	7
Pages of publication	2859 - 2877
a	6.2633 ± 0.0003 Å
b	13.3774 ± 0.0006 Å
c	15.3577 ± 0.0007 Å
α	66.642 ± 0.002°
β	81.68 ± 0.002°
γ	79.222 ± 0.002°
Cell volume	1156.92 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0739
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.1448
Weighted residual factors for all reflections included in the refinement	0.152
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
179990 (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 7/02/84.	7028438.cif
105317	2014-03-12	cif/ Adding structures of 7028437, 7028438 via cif-deposit CGI script.	7028438.cif