Crystallography Open Database

Information card for entry 4087670

Preview

Coordinates	4087670.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ipr(POCOP)IrHCl
Formula	C36 H64 Cl2 Ir2 O4 P4
Calculated formula	C36 H64 Cl2 Ir2 O4 P4
SMILES	c12c3cccc1O[P]([IrH]12([Cl][IrH]24(c5c(cccc5O[P]4(C(C)C)C(C)C)O[P]2(C(C)C)C(C)C)[Cl]1)[P](C(C)C)(O3)C(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	8.306 ± 0.0019 Å
b	12.205 ± 0.003 Å
c	12.335 ± 0.003 Å
α	119.41 ± 0.002°
β	96.267 ± 0.003°
γ	98.328 ± 0.003°
Cell volume	1054 ± 0.4 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 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	0.0391
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0887
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
236912 (current)	2019-11-24	cif/ Adding structures of 4087670 via cif-deposit CGI script.	4087670.cif