Crystallography Open Database

Information card for entry 7244049

Preview

Coordinates	7244049.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H37 F6 Ir N11 O P
Calculated formula	C44 H27 F6 Ir N11 P
SMILES	[Ir]1234([n]5c(c6[n]1c1ccccc1nc6)cccc5c1nc5c(nc41)cccc5)[n]1c(c4nc5c(nc34)cccc5)cccc1c1[n]2c2ccccc2nc1.[P](F)(F)(F)(F)(F)[F-].N#CC
Title of publication	Bis-cyclometalated iridium(iii) complexes with terpyridine analogues: syntheses, structures, spectroscopy and computational studies
Authors of publication	Otaif, Haleema Y.; Adams, Samuel J.; Horton, Peter N.; Coles, Simon J.; Beames, Joseph M.; Pope, Simon J. A.
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	63
Pages of publication	39718 - 39727
a	15.6191 ± 0.0001 Å
b	17.9773 ± 0.0002 Å
c	15.7336 ± 0.0001 Å
α	90°
β	97.817 ± 0.001°
γ	90°
Cell volume	4376.77 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0356
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0697
Weighted residual factors for all reflections included in the refinement	0.0716
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation probe	x-ray
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
271376 (current)	2021-12-14	cif/ Adding structures of 7244049, 7244050 via cif-deposit CGI script.	7244049.cif