Crystallography Open Database

Information card for entry 4064105

Preview

Coordinates	4064105.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H8 N2 O9 Ru3
Calculated formula	C14 H8 N2 O9 Ru3
SMILES	[Ru]12([Ru]34([Ru]1(C#[O])(C#[O])(C#[O])([N]13C=CCN(C)C=21)[H]4)(C#[O])(C#[O])C#[O])(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	15.3241 ± 0.0002 Å
b	12.5768 ± 0.0002 Å
c	9.8728 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1902.77 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0991
Residual factor for significantly intense reflections	0.0955
Weighted residual factors for significantly intense reflections	0.2387
Weighted residual factors for all reflections included in the refinement	0.2619
Goodness-of-fit parameter for all reflections included in the refinement	1.155
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	4064105.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064105.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064105.cif
32783	2012-02-10	../uploads/cif-deposit/cod/cif Adding structures of 4064103, 4064104, 4064105, 4064106, 4064107 via cif-deposit CGI script.	4064105.cif