Crystallography Open Database

Information card for entry 4074792

Preview

Coordinates	4074792.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H54 Cl Ir O4 P2
Calculated formula	C47 H54 Cl Ir O4 P2
SMILES	[Ir]1(Cl)([P]2(Oc3c(cc(cc3c3c(O2)c(cc(c3)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)Oc2c([P]1(c1ccccc1)c1ccccc1)cccc2)C#[O]
Title of publication	Iridium Complexes with Phosphine−Phosphite Ligands. Structural Aspects and Application in the Catalytic Asymmetric Hydrogenation of N-Aryl Imines
Authors of publication	Vargas, Sergio; Rubio, Miguel; Suárez, Andrés; del Río, Diego; Álvarez, Eleuterio; Pizzano, Antonio
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	4
Pages of publication	961
a	12.7635 ± 0.0003 Å
b	13.3844 ± 0.0003 Å
c	26.0174 ± 0.0007 Å
α	90°
β	98.694 ± 0.001°
γ	90°
Cell volume	4393.53 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0275
Residual factor for significantly intense reflections	0.0227
Weighted residual factors for significantly intense reflections	0.0539
Weighted residual factors for all reflections included in the refinement	0.0555
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
178636 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/47.	4074792.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074792.cif
48822	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4074791, 4074792 via cif-deposit CGI script.	4074792.cif