Crystallography Open Database

Information card for entry 1553046

Preview

Coordinates	1553046.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H33 F10 Ir N11 P
Calculated formula	C40 H27 F10 Ir N9 P
SMILES	[Ir]123([n]4n(nc(c4)c4ccc(F)cc4)c4c2cc(F)cc4)([n]2n(nc(c2)c2ccc(F)cc2)c2c3cc(F)cc2)[n]2c(c3[n]1cccc3)cccc2.[P](F)(F)(F)(F)(F)[F-].N#CC
Title of publication	Synthesis and characterization of N-2-aryl-1,2,3-triazole based iridium complexes as photocatalysts with tunable photoredox potential
Authors of publication	Cai, Rong; Yan, Wuming; Bologna, Matthew G.; de Silva, Kaushalya; Ma, Zhao; Finklea, Harry O.; Petersen, Jeffrey L.; Li, Minyong; Shi, Xiaodong
Journal of publication	Organic Chemistry Frontiers
Year of publication	2015
Journal volume	2
Journal issue	2
Pages of publication	141
a	9.5524 ± 0.0009 Å
b	13.2533 ± 0.0012 Å
c	18.9296 ± 0.0018 Å
α	101.946 ± 0.001°
β	101.154 ± 0.001°
γ	103.248 ± 0.001°
Cell volume	2208 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0357
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.074
Weighted residual factors for all reflections included in the refinement	0.0763
Goodness-of-fit parameter for all reflections included in the refinement	0.88
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
232998 (current)	2019-11-23	cif/ Adding structures of 1553046, 1553047 via cif-deposit CGI script.	1553046.cif