Crystallography Open Database

Information card for entry 7114784

Preview

Coordinates	7114784.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H36 F12 Ir N3
Calculated formula	C36 H18 F12 Ir N3
SMILES	[Ir]123(c4cccc(F)c4c4ccc(c[n]14)C(F)(F)F)(c1cccc(F)c1c1ccc(c[n]21)C(F)(F)F)c1cccc(F)c1c1ccc(c[n]31)C(F)(F)F
Title of publication	New, efficient electroluminescent materials based on organometallic Ir complexes
Authors of publication	Grushin, Vladimir V.; Herron, Norman; LeCloux, Daniel D.; Marshall, William J.; Petrov, Viacheslav A.; Wang, Ying
Journal of publication	Chemical Communications
Year of publication	2001
Journal issue	16
Pages of publication	1494
a	19.1076 ± 0.001 Å
b	19.1076 ± 0.001 Å
c	35.876 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	13098.3 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.1052
Residual factor for significantly intense reflections	0.0835
Weighted residual factors for significantly intense reflections	0.2138
Weighted residual factors for all reflections included in the refinement	0.2232
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
180261 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/47.	7114784.cif
118341	2014-06-29	cif/ Adding structures of 7114781, 7114782, 7114783, 7114784 via cif-deposit CGI script.	7114784.cif