Crystallography Open Database

Information card for entry 1546513

Preview

Coordinates	1546513.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H40 Cl2 N2 O3 P2 Ru
Calculated formula	C35 H40 Cl2 N2 O3 P2 Ru
SMILES	[Ru]12(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[P](Cc3[n]1c(O)ccc3)(Cc1[n]2c(O)ccc1)C(C)(C)C.CO.[Cl-]
Title of publication	Phosphine-Pyridonate Ligands Containing Octahedral Ruthenium Complexes : Access to Esters and Formic Acid
Authors of publication	Sahoo, Apurba Ranjan; Jiang, Fan; Bruneau, Christian; Gangavaram, Sharma; Surisetti, Suresh; Roisnel, Thierry; Dorcet, Vincent; Achard, Mathieu
Journal of publication	Catal. Sci. Technol.
Year of publication	2017
a	13.1524 ± 0.0005 Å
b	14.2669 ± 0.0006 Å
c	18.7481 ± 0.0008 Å
α	90°
β	104.965 ± 0.002°
γ	90°
Cell volume	3398.7 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.0409
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0886
Weighted residual factors for all reflections included in the refinement	0.1028
Goodness-of-fit parameter for all reflections included in the refinement	1.127
Diffraction radiation probe	x-ray
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
198607 (current)	2017-07-11	cif/ Adding structures of 1546512, 1546513, 1546514, 1546515 via cif-deposit CGI script.	1546513.cif