Crystallography Open Database

Information card for entry 7228534

Preview

Coordinates	7228534.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H27 F6 Ir N5 P S2
Calculated formula	C38 H27 F6 Ir N5 P S2
SMILES	[Ir]123([n]4c(cccc4)c4c2cccc4)([n]2c(cccc2)c2c3cccc2)[n]2c(sc3ccccc23)c2sc3c([n]12)cccc3.[P](F)(F)(F)(F)(F)[F-].N#CC
Title of publication	Simple design to achieve red-to-near-infrared emissive cationic Ir(iii) emitters and their use in light emitting electrochemical cells
Authors of publication	Pal, Amlan K.; Cordes, David B.; Slawin, Alexandra M. Z.; Momblona, Cristina; Pertegás, Antonio; Ortí, Enrique; Bolink, Henk J.; Zysman-Colman, Eli
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	51
Pages of publication	31833
a	24.377 ± 0.003 Å
b	9.1545 ± 0.001 Å
c	15.859 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3539.1 ± 0.7 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	7
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.02
Residual factor for significantly intense reflections	0.0185
Weighted residual factors for significantly intense reflections	0.036
Weighted residual factors for all reflections included in the refinement	0.0362
Goodness-of-fit parameter for all reflections included in the refinement	0.841
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
198069 (current)	2017-06-22	cif/ Adding structures of 7228533, 7228534 via cif-deposit CGI script.	7228534.cif