Crystallography Open Database

Information card for entry 4335123

Preview

Coordinates	4335123.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H49 B F24 Ir O P
Calculated formula	C61 H49 B F24 Ir O P
Title of publication	Cyclometalated Iridium Complexes of Bis(Aryl) Phosphine Ligands: Catalytic C-H/C-D Exchanges and C-C Coupling Reactions
Authors of publication	Jesús Campos; María F. Espada; Joaquín López-Serrano; Ernesto Carmona
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	6694 - 6704
a	12.228 ± 0.005 Å
b	12.879 ± 0.005 Å
c	19.16 ± 0.005 Å
α	84.912 ± 0.005°
β	81.439 ± 0.005°
γ	84.605 ± 0.005°
Cell volume	2962 ± 1.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0733
Residual factor for significantly intense reflections	0.0622
Weighted residual factors for significantly intense reflections	0.1573
Weighted residual factors for all reflections included in the refinement	0.1702
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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
179454 (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 4/33/51.	4335123.cif
101028	2014-02-10	cif/ Adding structures of 4335123 via cif-deposit CGI script.	4335123.cif