Crystallography Open Database

Information card for entry 4331808

Preview

Coordinates	4331808.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H39 Cl Ir N2 P
Calculated formula	C42 H39 Cl Ir N2 P
SMILES	[Ir]12(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)([N](c3ccccc3)=Cc3c2c(c(cc3C)C)C=[N]1c1ccccc1)CC
Title of publication	Synthesis, Structure, and Reactivity of Iridium(III) Complexes Containing a 4,6-Dimethyl-1,3-benzenediphenylimine Pincer Ligand
Authors of publication	Leah A. Wingard; Mathew C. Finniss; Michael Norris; Peter S. White; Maurice Brookhart; Joseph L. Templeton
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	515 - 526
a	11.7273 ± 0.0003 Å
b	16.9263 ± 0.0004 Å
c	17.7219 ± 0.0004 Å
α	90°
β	95.452 ± 0.001°
γ	90°
Cell volume	3501.88 ± 0.15 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.026
Residual factor for significantly intense reflections	0.0235
Weighted residual factors for significantly intense reflections	0.0585
Weighted residual factors for all reflections included in the refinement	0.06
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179421 (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 4/33/18.	4331808.cif
97913	2014-01-29	cif/ Adding structures of 4331808 via cif-deposit CGI script.	4331808.cif