Crystallography Open Database

Information card for entry 7712443

Preview

Coordinates	7712443.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H50 F6 Ir N7 O4
Calculated formula	C52 H50 F6 Ir N7 O4
SMILES	[Ir]12(OC(=O)C(F)(F)F)(c3ccccc3N3C=1N(c1c3cccc1)C)(c1ccccc1N1C=2N(c2c1cccc2)C)=C1N(c2ccccc2N1C)c1ccccc1.FC(F)(F)C(=O)[O-].[NH+](CC)(CC)CC
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	9.2601 ± 0.0008 Å
b	37.467 ± 0.003 Å
c	16.6652 ± 0.0012 Å
α	90°
β	102.416 ± 0.009°
γ	90°
Cell volume	5646.7 ± 0.8 Å³
Cell temperature	140 ± 0.1 K
Ambient diffraction temperature	140 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1429
Residual factor for significantly intense reflections	0.1021
Weighted residual factors for significantly intense reflections	0.2574
Weighted residual factors for all reflections included in the refinement	0.2932
Goodness-of-fit parameter for all reflections included in the refinement	1.114
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	7712443.cif