Crystallography Open Database

Information card for entry 7040468

Preview

Coordinates	7040468.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H42 N3 O P Ru
Calculated formula	C28 H42 N3 O P Ru
SMILES	[RuH]123([P](C(C)(C)C)(Cc4[n]1c(ccc4)C([N]2(CC)CC)/C(N3)=C/c1ccccc1)C(C)(C)C)C#[O]
Title of publication	Metal-ligand cooperative activation of nitriles by a ruthenium complex with a de-aromatized PNN pincer ligand.
Authors of publication	Eijsink, Linda E.; Perdriau, Sébastien C P; de Vries, Johannes G.; Otten, Edwin
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	40
Pages of publication	16033 - 16039
a	11.1652 ± 0.0004 Å
b	15.6107 ± 0.0005 Å
c	16.0691 ± 0.0005 Å
α	90°
β	105.846 ± 0.0011°
γ	90°
Cell volume	2694.35 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0285
Residual factor for significantly intense reflections	0.0235
Weighted residual factors for significantly intense reflections	0.0496
Weighted residual factors for all reflections included in the refinement	0.0518
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
188200 (current)	2016-11-08	cif/ Updating files of 7040468 Original log message: Adding full bibliography for 7040468.cif.	7040468.cif
186000	2016-08-26	cif/ Adding structures of 7040468 via cif-deposit CGI script.	7040468.cif