Crystallography Open Database

Information card for entry 4064857

Preview

Coordinates	4064857.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60.5 H53 Cl N4 O P2 Ru
Calculated formula	C60.499 H52.998 Cl0.998 N4 O P2 Ru
Title of publication	New CNN-Type Ruthenium Pincer NHC Complexes. Mild, Efficient Catalytic Hydrogenation of Esters
Authors of publication	Fogler, Eran; Balaraman, Ekambaram; Ben-David, Yehoshua; Leitus, Gregory; Shimon, Linda, J. W.; Milstein, David
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	14
Pages of publication	3826
a	12.521 ± 0.003 Å
b	16.06 ± 0.003 Å
c	26.826 ± 0.008 Å
α	90°
β	106.61 ± 0.03°
γ	90°
Cell volume	5169 ± 2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
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	0.0705
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.1277
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4064857.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064857.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064857.cif
33065	2012-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4064856, 4064857, 4064858, 4064859 via cif-deposit CGI script.	4064857.cif