Crystallography Open Database

Information card for entry 7022121

Preview

Coordinates	7022121.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H11 Cl N3 O4 Re
Calculated formula	C18 H11 Cl N3 O4 Re
SMILES	c1cccc2c(c(ccc12)O)[N]1=Nc2cccc[n]2[Re]1(C#[O])(C#[O])(C#[O])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	18.2245 ± 0.0015 Å
b	7.2396 ± 0.0006 Å
c	14.8995 ± 0.0013 Å
α	90°
β	112.193 ± 0.004°
γ	90°
Cell volume	1820.2 ± 0.3 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	0.0278
Residual factor for significantly intense reflections	0.0224
Weighted residual factors for significantly intense reflections	0.0538
Weighted residual factors for all reflections included in the refinement	0.0561
Goodness-of-fit parameter for all reflections included in the refinement	1.114
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.	7022121.cif
89983	2013-11-17	cif/ Adding structures of 7022121, 7022122, 7022123 via cif-deposit CGI script.	7022121.cif