Crystallography Open Database

Information card for entry 4064107

Preview

Coordinates	4064107.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H14 N4 O18 Ru6
Calculated formula	C28 H14 N4 O18 Ru6
SMILES	[Ru]123([Ru]4([Ru]1(C#[O])(C#[O])(=C1[N]24[C@@H]([C@@H]2N(C4=[Ru]5([Ru]67([Ru]5(C#[O])(C#[O])(C#[O])([N]46C=C2)[H]7)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])C)C=CN1C)C#[O])(C#[O])(C#[O])(C#[O])[H]3)(C#[O])(C#[O])C#[O].[Ru]123([Ru]4([Ru]1(C#[O])(C#[O])(=C1[N]24[C@H]([C@H]2N(C4=[Ru]5([Ru]67([Ru]5(C#[O])(C#[O])(C#[O])([N]46C=C2)[H]7)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])C)C=CN1C)C#[O])(C#[O])(C#[O])(C#[O])[H]3)(C#[O])(C#[O])C#[O]
Title of publication	Reactivity of Cationic Triruthenium Carbonyl Clusters: From Pyrimidinium Ligands to N-Heterocyclic Carbenes
Authors of publication	Cabeza, Javier A.; del Río, Ignacio; Pérez-Carreño, Enrique; Pruneda, Vanessa
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	5
Pages of publication	1148
a	16.8303 ± 0.0001 Å
b	13.6258 ± 0.0001 Å
c	34.772 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	7974.13 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0409
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0938
Weighted residual factors for all reflections included in the refinement	0.0978
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178535 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/41.	4064107.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064107.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064107.cif
32783	2012-02-10	../uploads/cif-deposit/cod/cif Adding structures of 4064103, 4064104, 4064105, 4064106, 4064107 via cif-deposit CGI script.	4064107.cif