Crystallography Open Database

Information card for entry 7039532

Preview

Coordinates	7039532.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H47 Cl5 F6 N3 O P3 Ru
Calculated formula	C56 H47 Cl5 F6 N3 O P3 Ru
SMILES	[Ru]12(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[n]3cccc4c3c3[n]2c(ccc3cc4)c2[n]1c(OC)ccc2.[P](F)(F)(F)(F)(F)[F-].ClCCl.ClCCl
Title of publication	Optimum bifunctionality in a 2-(2-pyridyl-2-ol)-1,10-phenanthroline based ruthenium complex for transfer hydrogenation of ketones and nitriles: impact of the number of 2-hydroxypyridine fragments.
Authors of publication	Paul, Bhaskar; Chakrabarti, Kaushik; Kundu, Sabuj
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	27
Pages of publication	11162 - 11171
a	11.925 ± 0.005 Å
b	14.713 ± 0.005 Å
c	15.876 ± 0.005 Å
α	101.331 ± 0.005°
β	91.09 ± 0.005°
γ	100.225 ± 0.005°
Cell volume	2683.6 ± 1.7 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0949
Residual factor for significantly intense reflections	0.0706
Weighted residual factors for significantly intense reflections	0.1911
Weighted residual factors for all reflections included in the refinement	0.237
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
185395 (current)	2016-08-07	cif/ Updating files of 7039532, 7039533 Original log message: Adding full bibliography for 7039532--7039533.cif.	7039532.cif
183513	2016-06-16	cif/ Adding structures of 7039532, 7039533 via cif-deposit CGI script.	7039532.cif