Crystallography Open Database

Information card for entry 4080920

Preview

Coordinates	4080920.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 Cl F6 N3 O P Ru Se
Calculated formula	C21 H19 Cl F6 N3 O P Ru Se
SMILES	[Ru]123456([Se](Cn7[n]1nc(c7)c1ccccc1)c1ccccc1)(Cl)[cH]1[cH]4[cH]6[cH]2[cH]3[cH]51.[P](F)(F)(F)(F)(F)[F-].O
Title of publication	Half-Sandwich Ruthenium(II) Complexes of Click Generated 1,2,3-Triazole Based Organosulfur/-selenium Ligands: Structural and Donor Site Dependent Catalytic Oxidation and Transfer Hydrogenation Aspects
Authors of publication	Saleem, Fariha; Rao, Gyandshwar Kumar; Kumar, Arun; Mukherjee, Goutam; Singh, Ajai K.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	13
Pages of publication	3595
a	10.871 ± 0.002 Å
b	13.809 ± 0.003 Å
c	17.395 ± 0.003 Å
α	90°
β	102.354 ± 0.004°
γ	90°
Cell volume	2550.8 ± 0.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	9
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	0.0849
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.1212
Weighted residual factors for all reflections included in the refinement	0.1301
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4080920.cif
87949	2013-08-27	cif/ Adding structures of 4080917, 4080918, 4080919, 4080920 via cif-deposit CGI script.	4080920.cif