Crystallography Open Database

Information card for entry 7233188

Preview

Coordinates	7233188.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H38 F12 Ir N4 P
Calculated formula	C42 H38 F12 Ir N4 P
SMILES	[Ir]123([n]4ccccc4c4cc(ccc24)C(F)(F)F)([n]2c(c4c3ccc(c4)C(F)(F)F)cccc2)[n]2ccc(cc2c2[n]1ccc(c2)C(C)(C)C)C(C)(C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Pulsed-current versus constant-voltage light-emitting electrochemical cells with trifluoromethyl-substituted cationic iridium(III) complexes
Authors of publication	Nail M. Shavaleev; Rosario Scopelliti; Michael Gratzel; Mohammad K. Nazeeruddin; Antonio Pertegas; Cristina Roldan-Carmona; Daniel Tordera; Henk J. Bolink
Journal of publication	Journal of Materials Chemistry C
Year of publication	2013
Journal volume	1
Pages of publication	2241 - 2248
a	13.44 ± 0.003 Å
b	13.5222 ± 0.0013 Å
c	26.448 ± 0.006 Å
α	90°
β	91.526 ± 0.016°
γ	90°
Cell volume	4804.9 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0829
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1552
Weighted residual factors for all reflections included in the refinement	0.1679
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
217120 (current)	2019-07-17	cif/ Adding structures of 7233188 via cif-deposit CGI script.	7233188.cif