Crystallography Open Database

Information card for entry 7028505

Preview

Coordinates	7028505.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H28 F6 Ir N6 O4 P
Calculated formula	C31 H24 F6 Ir N6 O2 P
SMILES	[Ir]123([n]4n(ccc4)c4ccccc24)([n]2n(ccc2)c2ccccc32)[N](=Cc2[n]1cccc2)c1ccc(cc1)C(=O)O.[P](F)(F)(F)(F)(F)[F-]
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	9.6561 ± 0.0016 Å
b	11.621 ± 0.002 Å
c	15.632 ± 0.003 Å
α	105.756 ± 0.003°
β	99.89 ± 0.003°
γ	99 ± 0.003°
Cell volume	1624.5 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0453
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0785
Weighted residual factors for all reflections included in the refinement	0.0802
Goodness-of-fit parameter for all reflections included in the refinement	0.942
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.	7028505.cif
105347	2014-03-12	cif/ Adding structures of 7028501, 7028502, 7028503, 7028504, 7028505, 7028506, 7028507 via cif-deposit CGI script.	7028505.cif