Crystallography Open Database

Information card for entry 4132201

Preview

Coordinates	4132201.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H24 F7 Ir N4
Calculated formula	C33 H24 F7 Ir N4
SMILES	[Ir]123([n]4ccccc4c4c1cc(F)cc4F)([n]1ccccc1c1c2cc(F)cc1F)=C(Nc1c3cc(cc1)C(F)(F)F)NCCC
Title of publication	Highly Luminescent Cyclometalated Iridium Complexes Generated by Nucleophilic Addition to Coordinated Isocyanides.
Authors of publication	Na, Hanah; Teets, Thomas S.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	20
Pages of publication	6353 - 6360
a	10.6293 ± 0.0006 Å
b	19.9421 ± 0.0011 Å
c	13.7025 ± 0.0008 Å
α	90°
β	99.2721 ± 0.0007°
γ	90°
Cell volume	2866.6 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
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	0.0208
Residual factor for significantly intense reflections	0.0197
Weighted residual factors for significantly intense reflections	0.0466
Weighted residual factors for all reflections included in the refinement	0.0471
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
242228 (current)	2019-11-26	cif/ Adding structures of 4132201, 4132202, 4132203, 4132204 via cif-deposit CGI script.	4132201.cif