Crystallography Open Database

Information card for entry 4075697

Preview

Coordinates	4075697.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H38 Cl Ir N4 P2
Calculated formula	C44 H38 Cl Ir N4 P2
SMILES	[IrH]12(Cl)([P](c3n(ccn3)C2c2ccccc2)(c2ccccc2)c2ccccc2)[P](c2[n]1ccn2Cc1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Reactions of Phosphine Ligands with Iridium Complexes Leading to C(sp3)−H Bond Activation
Authors of publication	Tejel, Cristina; Ciriano, Miguel A.; Jiménez, Sonia; Oro, Luis A.; Graiff, Claudia; Tiripicchio, Antonio
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	6
Pages of publication	1105
a	10.284 ± 0.004 Å
b	23.343 ± 0.005 Å
c	16.066 ± 0.003 Å
α	90°
β	97.56 ± 0.03°
γ	90°
Cell volume	3823.3 ± 1.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1371
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0822
Weighted residual factors for all reflections included in the refinement	0.1413
Goodness-of-fit parameter for all reflections included in the refinement	0.597
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
178645 (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 4/07/56.	4075697.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075697.cif
50626	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4075697 via cif-deposit CGI script.	4075697.cif