Crystallography Open Database

Information card for entry 4070660

Preview

Coordinates	4070660.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H32 N4 O3 Ru
Calculated formula	C21 H32 N4 O3 Ru
SMILES	[Ru](C#[O])(C#[O])(C#[O])(=C1N(C(=C(N1CC)C)C)CC)=C1N(C(=C(N1CC)C)C)CC
Title of publication	Cleavage of Ru3(CO)12by N-Heterocyclic Carbenes: Isolation ofcis- andtrans-Ru(NHC)2(CO)3and Reaction with O2To Form Ru(NHC)2(CO)2(CO3)
Authors of publication	Ellul, Charles E.; Saker, Olly; Mahon, Mary F.; Apperley, David C.; Whittlesey, Michael K.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	1
Pages of publication	100
a	9.258 ± 0.0001 Å
b	16.667 ± 0.0002 Å
c	29.194 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	4504.72 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0763
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.098
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
178595 (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 4/07/06.	4070660.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070660.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070660.cif
42628	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070660, 4070661, 4070662, 4070663, 4070664, 4070665, 4070666 via cif-deposit CGI script.	4070660.cif