Crystallography Open Database

Information card for entry 7712442

Preview

Coordinates	7712442.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H46 F6 Ir N7 O4 S2
Calculated formula	C62 H46 F6 Ir N7 O4 S2
SMILES	[Ir]123([H]c4c(N5C=1N(c1ccccc51)Cc1ccccc1)cccc4)(c1ccccc1N1C=3N(c3ccccc13)Cc1ccccc1)c1ccccc1N1C=2N(c2ccccc12)Cc1ccccc1.S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(F)(F)F
Title of publication	The acid-mediated isomerization of iridium(III) complexes with cyclometalated NHC ligands: kinetic <i>vs.</i> thermodynamic control.
Authors of publication	Gitlina, Anastasia Yu; Fadaei-Tirani, Farzaneh; Severin, Kay
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
Journal volume	52
Journal issue	9
Pages of publication	2833 - 2837
a	11.63227 ± 0.0001 Å
b	13.80526 ± 0.0001 Å
c	16.19706 ± 0.00013 Å
α	85.2923 ± 0.0006°
β	87.1337 ± 0.0007°
γ	85.6362 ± 0.0007°
Cell volume	2582.23 ± 0.04 Å³
Cell temperature	140 ± 0.1 K
Ambient diffraction temperature	140 ± 0.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0373
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.059
Weighted residual factors for all reflections included in the refinement	0.0608
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation probe	x-ray
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
281195 (current)	2023-03-01	cif/ Adding structures of 7712442, 7712443 via cif-deposit CGI script.	7712442.cif