Crystallography Open Database

Information card for entry 7022123

Preview

Coordinates	7022123.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H36 Cl2 N3 O2 P2 Re
Calculated formula	C43 H36 Cl2 N3 O2 P2 Re
SMILES	C(#[O])[Re]123([n]4ccccc4N=[N]1c1c(ccc4ccccc14)O2)[P](c1ccccc1)(c1ccccc1)CC[P]3(c1ccccc1)c1ccccc1.C(Cl)Cl
Title of publication	Mononuclear and dinuclear Re(I) complexes incorporating 1-(2-pyridylazo)-2-naphthol: synthesis, structure, spectral, DFT and TDDFT studies.
Authors of publication	Mondal, Pallab; Hens, Amar; Basak, Sucharita; Rajak, Kajal Krishna
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	5
Pages of publication	1536 - 1549
a	11.429 ± 0.002 Å
b	28.788 ± 0.006 Å
c	12.82 ± 0.003 Å
α	90°
β	112 ± 0.03°
γ	90°
Cell volume	3910.9 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1003
Residual factor for significantly intense reflections	0.0858
Weighted residual factors for significantly intense reflections	0.1579
Weighted residual factors for all reflections included in the refinement	0.1631
Goodness-of-fit parameter for all reflections included in the refinement	1.346
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
179926 (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 7/02/21.	7022123.cif
89983	2013-11-17	cif/ Adding structures of 7022121, 7022122, 7022123 via cif-deposit CGI script.	7022123.cif