Crystallography Open Database

Information card for entry 4087672

Preview

Coordinates	4087672.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	p-COOMetbu(POCOP)IrHCl
Formula	C24 H42 Cl Ir O4 P2
Calculated formula	C24 H42 Cl Ir O4 P2
SMILES	[IrH]12(Cl)[P](Oc3c2c(O[P]1(C(C)(C)C)C(C)(C)C)cc(c3)C(=O)OC)(C(C)(C)C)C(C)(C)C
Title of publication	Iridium Pincer Catalysts for Silane Dehydrocoupling: Ligand Effects on Selectivity and Activity
Authors of publication	Mucha, Neil T.; Waterman, Rory
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	15
Pages of publication	3865
a	10.6097 ± 0.0014 Å
b	26.515 ± 0.004 Å
c	20.822 ± 0.003 Å
α	90°
β	91.087 ± 0.002°
γ	90°
Cell volume	5856.5 ± 1.4 Å³
Cell temperature	135 ± 2 K
Ambient diffraction temperature	125 ± 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	0.0443
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0609
Weighted residual factors for all reflections included in the refinement	0.0657
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
236915 (current)	2019-11-24	cif/ Adding structures of 4087672 via cif-deposit CGI script.	4087672.cif