Crystallography Open Database

Information card for entry 7028297

Preview

Coordinates	7028297.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H50 Cl2 F12 Ir2 N8 P2 S8
Calculated formula	C61 H50 Cl2 F12 Ir2 N8 P2 S8
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	9.3688 ± 0.0003 Å
b	14.4939 ± 0.0005 Å
c	24.578 ± 0.0009 Å
α	90°
β	91.535 ± 0.002°
γ	90°
Cell volume	3336.3 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0309
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0519
Weighted residual factors for all reflections included in the refinement	0.0541
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7028297.cif
105273	2014-03-12	cif/ Adding structures of 7028295, 7028296, 7028297 via cif-deposit CGI script.	7028297.cif