Crystallography Open Database

Information card for entry 4123911

Preview

Coordinates	4123911.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H70 Cl3 F6 N10 P Ru2
Calculated formula	C56 H70 Cl3 F6 N10 P Ru2
SMILES	[Ru]1234([Cl][Ru]56([Cl]1)([Cl]2)[NH](CCN1C=5N(C=C1)c1c(cc(cc1C)C)C)CCN1C=6N(C=C1)c1c(cc(cc1C)C)C)[NH](CCN1C=3N(C=C1)c1c(cc(cc1C)C)C)CCN1C=4N(C=C1)c1c(cc(cc1C)C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Bis-N-heterocyclic Carbene Aminopincer Ligands Enable High Activity in Ru-Catalyzed Ester Hydrogenation.
Authors of publication	Filonenko, Georgy A.; Aguila, Mae Joanne B.; Schulpen, Erik N.; van Putten, Robbert; Wiecko, Jelena; Müller, Christian; Lefort, Laurent; Hensen, Emiel J. M.; Pidko, Evgeny A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	24
Pages of publication	7620 - 7623
a	21.8109 ± 0.001 Å
b	16.5511 ± 0.0008 Å
c	15.7831 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	5697.6 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	99.8 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0508
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0644
Weighted residual factors for all reflections included in the refinement	0.0692
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
140027 (current)	2015-07-04	cif/ Adding structures of 4123911 via cif-deposit CGI script.	4123911.cif