Crystallography Open Database

Information card for entry 4086011

Preview

Coordinates	4086011.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H42 Cl2 F39 N2 O Ru
Calculated formula	C53 H42 Cl2 F39 N2 O Ru
SMILES	[Ru]1(Cl)(Cl)(=C2N([C@@H]([C@H](N2c2c(cc(cc2C)C)C)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2c(cc(cc2C)C)C)=Cc2c(ccc(c2)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[O]1C(C)C.[Ru]1(Cl)(Cl)(=C2N([C@H]([C@@H](N2c2c(cc(cc2C)C)C)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2c(cc(cc2C)C)C)=Cc2c(ccc(c2)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[O]1C(C)C
Title of publication	Synthesis of Heavy Fluorous Ruthenium Metathesis Catalysts Using the Stereoselective Addition of Polyfluoroalkyllithium to Sterically Hindered Diimines
Authors of publication	Hošek, Jan; Rybáčková, Markéta; Čejka, Jan; Cvačka, Josef; Kvíčala, Jaroslav
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	13
Pages of publication	3327
a	11.1744 ± 0.0004 Å
b	12.2338 ± 0.0003 Å
c	24.4267 ± 0.0007 Å
α	82.152 ± 0.002°
β	86.678 ± 0.003°
γ	70.303 ± 0.003°
Cell volume	3114.17 ± 0.17 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1168
Residual factor for significantly intense reflections	0.1058
Weighted residual factors for all reflections	0.3075
Weighted residual factors for significantly intense reflections	0.2903
Weighted residual factors for all reflections included in the refinement	0.3075
Goodness-of-fit parameter for all reflections included in the refinement	0.9691
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	4086011.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4086011.cif
152891	2015-08-05	cif/ Updating files of 4086010, 4086011 Original log message: Adding full bibliography for 4086010--4086011.cif.	4086011.cif
139819	2015-07-01	cif/ Adding structures of 4086010, 4086011 via cif-deposit CGI script.	4086011.cif