Crystallography Open Database

Information card for entry 4109953

Preview

Coordinates	4109953.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C104 H98 Cl8 N2 O6 Ru2
Calculated formula	C88 H78 Cl4 N2 O6 Ru2
SMILES	[C]12(=[C]3([C]4(c5ccc(cc5)C)[Ru]513(C#[O])([C]2(=O)[C]=45c1ccccc1)([NH](Cc1ccccc1)[C@H]1CC[C@H]([NH](Cc2ccccc2)[Ru]2345([C]6(=O)[C]2(=[C]3([C]4(=[C]56c2ccccc2)c2ccc(C)cc2)c2ccc(C)cc2)c2ccccc2)(C#[O])C#[O])CC1)C#[O])c1ccc(C)cc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl
Title of publication	Intramolecular Trapping of an Intermediate in the Reduction of Imines by a Hydroxycyclopentadienyl Ruthenium Hydride: Support for a Concerted Outer Sphere Mechanism
Authors of publication	Charles P. Casey; Timothy B. Clark; Ilia A. Guzei
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	11821 - 11827
a	9.898 ± 0.002 Å
b	10.507 ± 0.002 Å
c	21.638 ± 0.004 Å
α	80.245 ± 0.003°
β	87.922 ± 0.004°
γ	81.829 ± 0.003°
Cell volume	2195.1 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0844
Weighted residual factors for all reflections included in the refinement	0.0882
Goodness-of-fit parameter for all reflections included in the refinement	0.84
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4109953.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109953.cif
58732	2012-05-30	cif/ Adding structures of 4109953 via cif-deposit CGI script.	4109953.cif