Crystallography Open Database

Information card for entry 7028506

Preview

Coordinates	7028506.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 Cl2 F6 Ir N6 P
Calculated formula	C28 H28 Cl2 F6 Ir N6 P
SMILES	[Ir]123([n]4n(ccc4)c4ccccc24)([n]2n(ccc2)c2ccccc32)[N](=Cc2[n]1cccc2)C(C)C.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl
Title of publication	Pyridine imines as ligands in luminescent iridium complexes.
Authors of publication	Davies, David L.; Lelj, Francesco; Lowe, Mark P.; Ryder, Karl S.; Singh, Kuldip; Singh, Shalini
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	10
Pages of publication	4026 - 4039
a	13.521 ± 0.003 Å
b	26.046 ± 0.006 Å
c	8.728 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3073.7 ± 1.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0351
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0653
Weighted residual factors for all reflections included in the refinement	0.0671
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
179991 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/85.	7028506.cif
105347	2014-03-12	cif/ Adding structures of 7028501, 7028502, 7028503, 7028504, 7028505, 7028506, 7028507 via cif-deposit CGI script.	7028506.cif