Crystallography Open Database

Information card for entry 7002447

Preview

Coordinates	7002447.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H39 Cl Ir O2 P2
Calculated formula	C22 H39 Cl Ir O2 P2
SMILES	[Ir]12([P](Oc3c2c(O[P]1(C(C)(C)C)C(C)(C)C)ccc3)(C(C)(C)C)C(C)(C)C)Cl
Title of publication	Synthesis and characterisation of PCsp3P phosphine and phosphinite iridium complexes. Cyclometallation and dehydrogenation of a cyclohexyl ring
Authors of publication	Arunachalampillai, Athimoolam; Olsson, Daniel; Wendt, Ola F.
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	40
Pages of publication	8626 - 8630
a	8.2429 ± 0.0005 Å
b	12.2217 ± 0.0008 Å
c	13.4226 ± 0.0008 Å
α	100.461 ± 0.005°
β	95.623 ± 0.005°
γ	104.395 ± 0.006°
Cell volume	1273.38 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0776
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0643
Weighted residual factors for all reflections included in the refinement	0.0681
Goodness-of-fit parameter for all reflections included in the refinement	0.768
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
179724 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/24.	7002447.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7002447.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7002447.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7002447.cif