Crystallography Open Database

Information card for entry 4106136

Preview

Coordinates	4106136.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45.5 H42 Cl2 F6 Ir N2 P3
Calculated formula	C45.5 H41.5 Cl2 F6 Ir N2 P3
SMILES	[IrH](Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)=C1N(C)c2c(N1C)cccc2.ClCCl.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Iridium-Catalyzed Hydrogenation of N-Heterocyclic Compounds under Mild Conditions by an Outer-Sphere Pathway
Authors of publication	Graham E. Dobereiner; Ainara Nova; Nathan D. Schley; Nilay Hazari; Scott J. Miller; Odile Eisenstein; Robert H. Crabtree
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	7547 - 7562
a	20.3479 ± 0.0019 Å
b	11.3637 ± 0.001 Å
c	40.329 ± 0.004 Å
α	90°
β	99.347 ± 0.002°
γ	90°
Cell volume	9201.4 ± 1.5 Å³
Cell temperature	223.1 K
Ambient diffraction temperature	223 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	0.0776
Weighted residual factors for all reflections included in the refinement	0.1553
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	4106136.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106136.cif
52927	2012-04-16	../uploads/cif-deposit/cod/cif Adding structures of 4106136 via cif-deposit CGI script.	4106136.cif