Crystallography Open Database

Information card for entry 4064978

Preview

Coordinates	4064978.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H46 Cl2 Fe N2 P2 Ru
Calculated formula	C48 H46 Cl2 Fe N2 P2 Ru
SMILES	[Ru]12(Cl)(Cl)([P]([c]34[Fe]56789%10%11([c]%12([P]1(c1ccccc1)c1ccccc1)[cH]5[cH]6[cH]7[cH]8%12)[cH]3[cH]9[cH]%10[cH]4%11)(c1ccccc1)c1ccccc1)[n]1ccccc1C[N]2(C)C.c1ccccc1
Title of publication	Oxidative Synthesis of Amides and Pyrroles via Dehydrogenative Alcohol Oxidation by Ruthenium Diphosphine Diamine Complexes
Authors of publication	Schley, Nathan D.; Dobereiner, Graham E.; Crabtree, Robert H.
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	15
Pages of publication	4174
a	11.4118 ± 0.0015 Å
b	12.0005 ± 0.0016 Å
c	18.238 ± 0.002 Å
α	91.407 ± 0.003°
β	99.427 ± 0.003°
γ	117.37 ± 0.003°
Cell volume	2173.8 ± 0.5 Å³
Cell temperature	223.1 K
Ambient diffraction temperature	223 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 significantly intense reflections	0.0636
Weighted residual factors for all reflections included in the refinement	0.0998
Goodness-of-fit parameter for all reflections included in the refinement	1.106
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4064978.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064978.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064978.cif
33121	2012-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4064976, 4064977, 4064978 via cif-deposit CGI script.	4064978.cif