Crystallography Open Database

Information card for entry 4512529

Preview

Coordinates	4512529.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H40 F4 N3 O P Ru
Calculated formula	C45 H40 F4 N3 O P Ru
SMILES	[RuH]([P](c1ccccc1)(c1ccccc1)c1ccccc1)(=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(c1c(F)c(F)nc(F)c1F)C#[O]
Title of publication	Mechanistic Study of Ru-NHC-Catalyzed Hydrodefluorination of Fluoropyridines: The Influence of the NHC on the Regioselectivity of C‒F Activation and Chemoselectivity of C‒F versus C‒H Bond Cleavage
Authors of publication	McKay, David; Riddlestone, Ian M.; Macgregor, Stuart A.; Mahon, Mary F.; Whittlesey, Michael K.
Journal of publication	ACS Catalysis
Year of publication	2015
Journal volume	5
Journal issue	2
Pages of publication	776
a	13.869 ± 0.0002 Å
b	16.834 ± 0.0002 Å
c	16.985 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3965.5 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0337
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.061
Weighted residual factors for all reflections included in the refinement	0.0635
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
179672 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/25.	4512529.cif
132749	2015-03-04	cif/ Updating files of 4512529 Original log message: Adding full bibliography for 4512529.cif.	4512529.cif
129715	2015-01-17	cif/ Adding structures of 4512529 via cif-deposit CGI script.	4512529.cif