Crystallography Open Database

Information card for entry 7112956

Preview

Coordinates	7112956.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H38 F6 N2 P2 Ru
Calculated formula	C34 H38 F6 N2 P2 Ru
SMILES	[Ru]12345([P](c6c(C[NH2]1)cccc6)(c1ccccc1)c1ccccc1)([n]1ccccc1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	The hydrogenation of molecules with polar bonds catalyzed by a ruthenium(II) complex bearing a chelating N-heterocyclic carbene with a primary amine donor.
Authors of publication	O, Wylie W N; Lough, Alan J.; Morris, Robert H.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	43
Pages of publication	8240 - 8242
a	8.6982 ± 0.0002 Å
b	20.6135 ± 0.0008 Å
c	19.4091 ± 0.0007 Å
α	90°
β	92.051 ± 0.002°
γ	90°
Cell volume	3477.8 ± 0.2 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 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	0.0754
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1036
Weighted residual factors for all reflections included in the refinement	0.1154
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
180243 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/29.	7112956.cif
112183	2014-04-30	cif/ Adding structures of 7112956, 7112957 via cif-deposit CGI script.	7112956.cif