Crystallography Open Database

Information card for entry 4074574

Preview

Coordinates	4074574.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H40 N4 P2 Ru S2
Calculated formula	C44 H40 N4 P2 Ru S2
SMILES	[Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)(Sc3[n]1ccn3C)Sc1[n]2ccn1C
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	18.5682 ± 0.0006 Å
b	10.8947 ± 0.0004 Å
c	19.3594 ± 0.0008 Å
α	90°
β	97.332 ± 0.001°
γ	90°
Cell volume	3884.3 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.066
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.1117
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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.	4074574.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074574.cif
48456	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4074574 via cif-deposit CGI script.	4074574.cif