Crystallography Open Database

Information card for entry 4064977

Preview

Coordinates	4064977.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H38 Cl4 Fe N2 P2 Ru
Calculated formula	C41 H38 Cl4 Fe N2 P2 Ru
SMILES	[Ru]12(Cl)(Cl)([P](c3ccccc3)(c3ccccc3)[c]34[Fe]56789%10%11([cH]3[cH]5[cH]6[cH]47)[c]3([P]1(c1ccccc1)c1ccccc1)[cH]8[cH]9[cH]%10[cH]%113)[n]1ccccc1C[NH2]2.ClCCl
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	23.0954 ± 0.0016 Å
b	14.9513 ± 0.0003 Å
c	11.0565 ± 0.0002 Å
α	90°
β	102.342 ± 0.007°
γ	90°
Cell volume	3729.6 ± 0.3 Å³
Cell temperature	93.1 K
Ambient diffraction temperature	93 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 significantly intense reflections	0.0725
Weighted residual factors for all reflections included in the refinement	0.2031
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
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.	4064977.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064977.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064977.cif
33121	2012-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4064976, 4064977, 4064978 via cif-deposit CGI script.	4064977.cif