Crystallography Open Database

Information card for entry 7060696

Preview

Coordinates	7060696.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H35 Cl2 F3 N3 O4 P Ru
Calculated formula	C30 H35 Cl2 F3 N3 O4 P Ru
SMILES	[Ru]12345(Cl)(Cl)([n]6nc(oc6NC(P(=O)(OCC)OCC)c6ccc(cc6)C(F)(F)F)c6ccccc6)[c]6([cH]1[cH]2[c]3([cH]4[cH]56)C)C(C)C
Title of publication	1,3,4-Oxadiazole-functionalized α-amino-phosphonates as ligands for the ruthenium-catalyzed reduction of ketones
Authors of publication	Hkiri, Shaima; Gourlaouen, Christophe; Touil, Soufiane; Samarat, Ali; Sémeril, David
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	25
Pages of publication	11327 - 11335
a	15.3065 ± 0.0006 Å
b	13.8547 ± 0.0005 Å
c	15.6247 ± 0.0006 Å
α	90°
β	94.198 ± 0.002°
γ	90°
Cell volume	3304.6 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	8
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	0.0326
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0662
Weighted residual factors for all reflections included in the refinement	0.0692
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
267219 (current)	2021-07-05	cif/ Updating files of 7060696, 7060697, 7060698 Original log message: Adding full bibliography for 7060696--7060698.cif.	7060696.cif
265529	2021-05-27	cif/ Adding structures of 7060696, 7060697, 7060698 via cif-deposit CGI script.	7060696.cif