Crystallography Open Database

Information card for entry 7233597

Preview

Coordinates	7233597.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H20 F4 Ir N5
Calculated formula	C34 H20 F4 Ir N5
SMILES	[Ir]123(n4c5ccccc5nc4c4[n]1cccc4)([n]1ccccc1c1c(F)cc(F)cc21)[n]1ccccc1c1c(F)cc(F)cc31
Title of publication	AIPE-active green phosphorescent iridium(III) complex impregnated test strips for the vapor-phase detection of 2,4,6-trinitrotoluene (TNT)
Authors of publication	K. S. Bejoymohandas; T. M. George; S. Bhattacharya; S. Natarajan; M. L. P. Reddy
Journal of publication	Journal of Materials Chemistry C
Year of publication	2014
Journal volume	2
Pages of publication	515 - 523
a	12.5196 ± 0.0003 Å
b	16.0199 ± 0.0005 Å
c	17.2926 ± 0.0004 Å
α	99.607 ± 0.002°
β	101.025 ± 0.002°
γ	106.326 ± 0.002°
Cell volume	3176.08 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0524
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.079
Weighted residual factors for all reflections included in the refinement	0.0871
Goodness-of-fit parameter for all reflections included in the refinement	1
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
217904 (current)	2019-09-02	cif/ Adding structures of 7233597 via cif-deposit CGI script.	7233597.cif