Crystallography Open Database

Information card for entry 7244050

Preview

Coordinates	7244050.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50.5 H41 Cl F6 Ir N10 P
Calculated formula	C50 H40 F6 Ir N10 P
SMILES	[Ir]1234([n]5c(c6nc7c(nc36)cc(c(c7)C)C)cccc5c3[n]1c1c(nc3)cc(c(c1)C)C)[n]1c(c3nc5c(nc43)cc(c(c5)C)C)cccc1c1[n]2c2c(nc1)cc(c(c2)C)C.[P](F)(F)(F)(F)(F)[F-]
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	20.0555 ± 0.0005 Å
b	17.4269 ± 0.0003 Å
c	29.5696 ± 0.0014 Å
α	90°
β	108.009 ± 0.004°
γ	90°
Cell volume	9828.4 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0729
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1284
Weighted residual factors for all reflections included in the refinement	0.1436
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	7244050.cif