Crystallography Open Database

Information card for entry 4086420

Preview

Coordinates	4086420.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H68 Cl10 Ir2 N4 P4
Calculated formula	C56 H68 Cl10 Ir2 N4 P4
SMILES	[IrH]12([P](c3ccccc3)(c3ccccc3)CC[P]1(c1ccccc1)c1ccccc1)([NH2][IrH]1([P](c3ccccc3)(c3ccccc3)CC[P]1(c1ccccc1)c1ccccc1)([NH2]2)[NH3])[NH3].[Cl-].[Cl-].C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
Title of publication	Oxidative Addition of the N‒H Bond of Ammonia to Iridium Bis(phosphane) Complexes: A Combined Experimental and Theoretical Study
Authors of publication	Betoré, M. Pilar; Casado, Miguel A.; García-Orduña, Pilar; Lahoz, Fernando J.; Polo, Víctor; Oro, Luis A.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	5
Pages of publication	720
a	12.5866 ± 0.0009 Å
b	13.4052 ± 0.0009 Å
c	21.9368 ± 0.0015 Å
α	86.548 ± 0.001°
β	89.062 ± 0.001°
γ	62.769 ± 0.001°
Cell volume	3284.9 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0971
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1373
Weighted residual factors for all reflections included in the refinement	0.1608
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
182516 (current)	2016-05-04	cif/ Updating files of 4086420, 4086421, 4086422 Original log message: Adding full bibliography for 4086420--4086422.cif.	4086420.cif
177144	2016-03-03	cif/ Adding structures of 4086420, 4086421, 4086422 via cif-deposit CGI script.	4086420.cif