Crystallography Open Database

Information card for entry 7028295

Preview

Coordinates	7028295.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H24 F6 Ir N4 P S2
Calculated formula	C34 H24 F6 Ir N4 P S2
SMILES	[Ir]123([n]4ccccc4c4[n]1c(ccc4)c1ccccc1)([n]1ccccc1c1c2ccs1)[n]1ccccc1c1c3ccs1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Thienylpyridine-based cyclometallated iridium(III) complexes and their use in solid state light-emitting electrochemical cells.
Authors of publication	Bünzli, Andreas M; Bolink, Henk J.; Constable, Edwin C.; Housecroft, Catherine E.; Junquera-Hernández, José M; Neuburger, Markus; Ortí, Enrique; Pertegás, Antonio; Serrano-Pérez, Juan J; Tordera, Daniel; Zampese, Jennifer A.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	2
Pages of publication	738 - 750
a	9.628 ± 0.0008 Å
b	12.2606 ± 0.001 Å
c	13.9602 ± 0.0012 Å
α	94.621 ± 0.004°
β	103.208 ± 0.004°
γ	95.953 ± 0.004°
Cell volume	1586.4 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0196
Residual factor for significantly intense reflections	0.0183
Weighted residual factors for significantly intense reflections	0.0473
Weighted residual factors for all reflections included in the refinement	0.0498
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7028295.cif
105273	2014-03-12	cif/ Adding structures of 7028295, 7028296, 7028297 via cif-deposit CGI script.	7028295.cif