Crystallography Open Database

Information card for entry 4336358

Preview

Coordinates	4336358.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H48 Ir P3
Calculated formula	C69 H48 Ir P3
Title of publication	C-H Activation of 2,4,6-Triphenylphosphinine: Synthesis and Characterization of the First Homoleptic Phosphinine-Iridium(III) Complex fac-[Ir(C^P)3]
Authors of publication	Leen E. E. Broeckx; Wylliam Delaunay; Camille Latouche; Martin Lutz; Abdou Boucekkine; Muriel Hissler; Christian Müller
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	10738 - 10740
a	13.72 ± 0.0012 Å
b	13.5181 ± 0.0012 Å
c	51.965 ± 0.005 Å
α	90°
β	92.2338 ± 0.0019°
γ	90°
Cell volume	9630.5 ± 1.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0503
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.0762
Weighted residual factors for all reflections included in the refinement	0.0785
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179466 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/63.	4336358.cif
102336	2014-02-19	cif/ Adding structures of 4336358 via cif-deposit CGI script.	4336358.cif