Crystallography Open Database

Information card for entry 7029539

Preview

Coordinates	7029539.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H22 F8 Ir N4 P
Calculated formula	C32 H22 F8 Ir N4 P
SMILES	[Ir]123([n]4ccccc4c4[n]1cccc4)([n]1ccccc1c1c2cc(cc1)F)[n]1ccccc1c1c3cc(cc1)F.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Green-emitting iridium(iii) complexes containing sulfanyl- or sulfone-functionalized cyclometallating 2-phenylpyridine ligands.
Authors of publication	Constable, Edwin C.; Ertl, Cathrin D.; Housecroft, Catherine E.; Zampese, Jennifer A.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	14
Pages of publication	5343 - 5356
a	13.9523 ± 0.0009 Å
b	13.9523 ± 0.0009 Å
c	26.0654 ± 0.0017 Å
α	90°
β	90°
γ	120°
Cell volume	4394.3 ± 0.5 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	152
Hermann-Mauguin space group symbol	P 31 2 1
Hall space group symbol	P 31 2"
Residual factor for all reflections	0.0172
Residual factor for significantly intense reflections	0.017
Weighted residual factors for significantly intense reflections	0.0436
Weighted residual factors for all reflections included in the refinement	0.0437
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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
180001 (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 7/02/95.	7029539.cif
108344	2014-03-30	cif/ Adding structures of 7029536, 7029537, 7029538, 7029539, 7029540 via cif-deposit CGI script.	7029539.cif