Crystallography Open Database

Information card for entry 4331811

Preview

Coordinates	4331811.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H30 B F4 Ir N4
Calculated formula	C28 H30 B F4 Ir N4
SMILES	[Ir]12([N]#CC)([N]#CC)([N](=Cc3c(cc(c(c23)C=[N]1c1ccccc1)C)C)c1ccccc1)CC.[B](F)(F)(F)[F-]
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	8.9633 ± 0.0002 Å
b	11.9394 ± 0.0002 Å
c	12.6935 ± 0.0002 Å
α	82.383 ± 0.001°
β	84.252 ± 0.001°
γ	85.714 ± 0.001°
Cell volume	1337.05 ± 0.04 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0419
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0829
Weighted residual factors for all reflections included in the refinement	0.0867
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	1.54178 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.	4331811.cif
97916	2014-01-29	cif/ Adding structures of 4331811 via cif-deposit CGI script.	4331811.cif