Crystallography Open Database

Information card for entry 4088800

Preview

Coordinates	4088800.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H22 F6 Ir N3 O S2
Calculated formula	C37 H22 F6 Ir N3 O S2
SMILES	O1[Ir]23([n]4c(sc5c4cccc5)c4c2cccc4)([n]2c(sc4c2cccc4)c2c3cccc2)[N](=C(C(F)(F)F)C=C1C(F)(F)F)c1ccccc1
Title of publication	Fluorination of Cyclometalated Iridium β-Ketoiminate and β-Diketiminate Complexes: Extreme Redox Tuning and Ligand-Centered Excited States
Authors of publication	Maya, Rosa A.; Maity, Ayan; Teets, Thomas S.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	17
Pages of publication	2890
a	11.081 ± 0.004 Å
b	17.11 ± 0.005 Å
c	17.776 ± 0.006 Å
α	90°
β	100.234 ± 0.004°
γ	90°
Cell volume	3316.6 ± 1.9 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	7
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	0.0193
Residual factor for significantly intense reflections	0.0177
Weighted residual factors for significantly intense reflections	0.0428
Weighted residual factors for all reflections included in the refinement	0.0435
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
237835 (current)	2019-11-24	cif/ Adding structures of 4088795, 4088796, 4088797, 4088798, 4088799, 4088800, 4088801, 4088802 via cif-deposit CGI script.	4088800.cif