Crystallography Open Database

Information card for entry 4343610

Preview

Coordinates	4343610.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H27 F6 Ir N4
Calculated formula	C39 H27 F6 Ir N4
SMILES	[Ir]123([n]4ccccc4c4c2cccc4)([n]2c(cccc2)c2c3cccc2)N(C(=CC(=[N]1c1ccccc1)C(F)(F)F)C(F)(F)F)c1ccccc1
Title of publication	Manipulating the Excited States of Cyclometalated Iridium Complexes with β-Ketoiminate and β-Diketiminate Ligands.
Authors of publication	Radwan, Yousf K.; Maity, Ayan; Teets, Thomas S.
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	14
Pages of publication	7122 - 7131
a	31.23 ± 0.003 Å
b	12.2049 ± 0.0013 Å
c	19.717 ± 0.002 Å
α	90°
β	122.238 ± 0.0012°
γ	90°
Cell volume	6356.7 ± 1.1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0198
Residual factor for significantly intense reflections	0.0171
Weighted residual factors for significantly intense reflections	0.0416
Weighted residual factors for all reflections included in the refinement	0.0423
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
154608 (current)	2015-09-06	cif/ Updating files of 4343610, 4343611, 4343612, 4343613 Original log message: Adding full bibliography for 4343610--4343613.cif.	4343610.cif
141495	2015-07-10	cif/ Adding structures of 4343610, 4343611, 4343612, 4343613 via cif-deposit CGI script.	4343610.cif