Crystallography Open Database

Information card for entry 1555235

Preview

Coordinates	1555235.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H34 F3 Ir N6
Calculated formula	C39 H34 F3 Ir N6
SMILES	C1(Nc2ccc(cc2[Ir]23=1(=C1N(c4ccccc4N1c1ccccc21)C)=C1N(c2ccccc2N1c1ccccc31)C)C(F)(F)F)NCCC
Title of publication	Mixed-carbene cyclometalated iridium complexes with saturated blue luminescence.
Authors of publication	Na, Hanah; Cañada, Louise M; Wen, Zhili; I-Chia Wu, Judy; Teets, Thomas S.
Journal of publication	Chemical science
Year of publication	2019
Journal volume	10
Journal issue	25
Pages of publication	6254 - 6260
a	27.27 ± 0.008 Å
b	20.718 ± 0.006 Å
c	14.832 ± 0.004 Å
α	90°
β	116.007 ± 0.003°
γ	90°
Cell volume	7531 ± 4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1318
Residual factor for significantly intense reflections	0.0882
Weighted residual factors for significantly intense reflections	0.1765
Weighted residual factors for all reflections included in the refinement	0.2105
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
238414 (current)	2019-11-24	cif/ Adding structures of 1555234, 1555235 via cif-deposit CGI script.	1555235.cif