Crystallography Open Database

Information card for entry 7219386

7219385 << 7219386 >> 7219387

Preview

Coordinates	7219386.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	trans-[Iridium(hydrido)(carbonyl)Chloro{cis-1,3-Bis-((di-tert-butylphosphino)methyl)}-cyclohexane]
Formula	C25 H49 Cl Ir O P2
Calculated formula	C25 H49 Cl Ir O P2
SMILES	[Ir]12([P](C[C@@H]3C1[C@@H](CCC3)C[P]2(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(Cl)C#[O]
Title of publication	PC(sp3)P Pincer Carbonyl Complexes of Iridium(I) and Iridium(III)
Authors of publication	Jonasson, Klara J.; Polukeev, Alexey; Wendt, Ola
Journal of publication	RSC Adv.
Year of publication	2015
a	12.5453 ± 0.0002 Å
b	15.2101 ± 0.0003 Å
c	15.5649 ± 0.0003 Å
α	90°
β	93.996 ± 0.002°
γ	90°
Cell volume	2962.8 ± 0.09 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0414
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.103
Goodness-of-fit parameter for all reflections included in the refinement	1.425
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
180524 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/93.	7219386.cif
130093	2015-01-24	cif/ Adding structures of 7219384, 7219385, 7219386 via cif-deposit CGI script.	7219386.cif