Crystallography Open Database

Information card for entry 4074575

Preview

Coordinates	4074575.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H29 Cl6 N4 P Ru Se3
Calculated formula	C28 H29 Cl6 N4 P Ru Se3
SMILES	[Ru]12([Se]([Se]c3[n]1ccn3C)[Se]c1[n]2ccn1C)(Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl.C(Cl)Cl.C(Cl)Cl
Title of publication	Templated Synthesis and Intact Coordination of a Diorganotriselenane: [RuCl2(PPh3){κ3-Se,N,N‘-Se(mtSe)2}] (mtSe= selenomethimazolyl)
Authors of publication	Dewhurst, Rian D.; Hansen, Andrew R.; Hill, Anthony F.; Smith, Matthew K.
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	25
Pages of publication	5843
a	11.579 ± 0.002 Å
b	17.835 ± 0.004 Å
c	17.212 ± 0.003 Å
α	90°
β	101.3 ± 0.03°
γ	90°
Cell volume	3485.6 ± 1.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0644
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.1379
Weighted residual factors for all reflections included in the refinement	0.1587
Goodness-of-fit parameter for all reflections included in the refinement	0.869
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
178634 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/45.	4074575.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074575.cif
48457	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4074575 via cif-deposit CGI script.	4074575.cif