Crystallography Open Database

Information card for entry 7219384

7219383 << 7219384 >> 7219385

Preview

Coordinates	7219384.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	trans-[Iridium(carbonyl){cis-1,3-Bis-((di-tert-butylphosphino)methyl)}-cyclohexane]
Formula	C25 H49 Ir O P2
Calculated formula	C25 H49 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)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	12.4581 ± 0.0009 Å
b	15.303 ± 0.0009 Å
c	29.2263 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	5571.9 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.084
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1048
Weighted residual factors for all reflections included in the refinement	0.1167
Goodness-of-fit parameter for all reflections included in the refinement	1.224
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.	7219384.cif
130093	2015-01-24	cif/ Adding structures of 7219384, 7219385, 7219386 via cif-deposit CGI script.	7219384.cif