Crystallography Open Database

Information card for entry 1546514

Preview

Coordinates	1546514.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H34 Cl4 N2 O2 P2 Ru
Calculated formula	C37 H34 Cl4 N2 O2 P2 Ru
SMILES	[Ru]12(Cl)(Cl)([P](Cc3[n]1c(O)ccc3)(c1ccccc1)c1ccccc1)[P](Cc1[n]2c(O)ccc1)(c1ccccc1)c1ccccc1.C(Cl)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	14.1626 ± 0.0013 Å
b	17.2124 ± 0.0019 Å
c	15.9415 ± 0.0018 Å
α	90°
β	110.623 ± 0.003°
γ	90°
Cell volume	3637.1 ± 0.7 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	0.0896
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.0992
Weighted residual factors for all reflections included in the refinement	0.1122
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1546514.cif