Crystallography Open Database

Information card for entry 1544219

Preview

Coordinates	1544219.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 Cl5 F5 N2 Ru
Calculated formula	C22 H22 Cl5 F5 N2 Ru
SMILES	[Ru]12345(Cl)(Cl)(=C6N(C)C=CN6Cc6c(F)c(F)c(F)c(F)c6F)[c]6([cH]1[cH]2[c]3([cH]4[cH]56)C(C)C)C.ClC(Cl)Cl
Title of publication	Ruthenium molecular complexes immobilized on graphene as active catalysts for the synthesis of carboxylic acids from alcohol dehydrogenation
Authors of publication	Ventura-Espinosa, David; Vicent, Cristian; Baya, Miguel; Mata, Jose A.
Journal of publication	Catal. Sci. Technol.
Year of publication	2016
Journal volume	6
Journal issue	22
Pages of publication	8024
a	15.969 ± 0.0004 Å
b	10.6225 ± 0.0004 Å
c	15.6395 ± 0.0005 Å
α	90°
β	91.922 ± 0.003°
γ	90°
Cell volume	2651.45 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0463
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0833
Weighted residual factors for all reflections included in the refinement	0.0997
Goodness-of-fit parameter for all reflections included in the refinement	0.859
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
190057 (current)	2017-01-09	cif/ Updating files of 1544219, 1544220 Original log message: Adding full bibliography for 1544219--1544220.cif.	1544219.cif
186809	2016-09-28	cif/ Adding structures of 1544219, 1544220 via cif-deposit CGI script.	1544219.cif