Crystallography Open Database

Information card for entry 7028437

Preview

Coordinates	7028437.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H14 N5 O4 Re
Calculated formula	C21 H14 N5 O4 Re
SMILES	C(#[O])[Re]1(C#[O])(C#[O])([n]2cccc3c(ccc(c23)O1)N=Nc1ccccc1)[n]1cc[nH]c1
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	17.7605 ± 0.0003 Å
b	8.0655 ± 0.0001 Å
c	14.5295 ± 0.0002 Å
α	90°
β	91.469 ± 0.001°
γ	90°
Cell volume	2080.63 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0569
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0707
Weighted residual factors for all reflections included in the refinement	0.0896
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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.	7028437.cif
105317	2014-03-12	cif/ Adding structures of 7028437, 7028438 via cif-deposit CGI script.	7028437.cif