Crystallography Open Database

Information card for entry 4079680

Preview

Coordinates	4079680.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H38 Cl2 N8 O20 Ru6
Calculated formula	C53 H38 Cl2 N8 O20 Ru6
SMILES	C12N(C)C=CN1Cc1ccccc1CN1C=CN(C1=[Ru]1(C#[O])(C#[O])(C#[O])[Ru]=2(C#[O])(C#[O])(C#[O])[Ru]1(C#[O])(C#[O])(C#[O])C#[O])C.C(Cl)Cl
Title of publication	Reactivity of a Bis(N-heterocyclic carbene) with Ruthenium Carbonyl. Synthesis of Mono- and Trinuclear Derivatives and Ligand Modification via C‒H Bond Activation
Authors of publication	Cabeza, Javier A.; Damonte, Marina; Pérez-Carreño, Enrique
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	23
Pages of publication	8355
a	18.1595 ± 0.0002 Å
b	16.0778 ± 0.0001 Å
c	21.4623 ± 0.0002 Å
α	90°
β	108.734 ± 0.001°
γ	90°
Cell volume	5934.25 ± 0.1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
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	0.0395
Residual factor for significantly intense reflections	0.0274
Weighted residual factors for significantly intense reflections	0.0586
Weighted residual factors for all reflections included in the refinement	0.0631
Goodness-of-fit parameter for all reflections included in the refinement	0.974
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
178685 (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 4/07/96.	4079680.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079680.cif
72522	2013-01-21	cif/ Adding structures of 4079680 via cif-deposit CGI script.	4079680.cif