Crystallography Open Database

Information card for entry 7116168

Preview

Coordinates	7116168.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H49 F2 Ir N2
Calculated formula	C35 H49 F2 Ir N2
SMILES	[Ir]123(F)(=C4N(C=CN4c4c(cccc4C(C)C)C(C)C)c4c(cccc4C(C)C)C(C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4.F
Title of publication	Fluoride, bifluoride and trifluoromethyl complexes of iridium(I) and rhodium(I)
Authors of publication	Byron J. Truscott; Fady Nahra; Alexandra M. Z. Slawin; David B. Cordes; Steven P. Nolan
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	62
a	20.4091 ± 0.0018 Å
b	16.5631 ± 0.0012 Å
c	20.0077 ± 0.0018 Å
α	90°
β	104.828 ± 0.0019°
γ	90°
Cell volume	6538.1 ± 1 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 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 significantly intense reflections	0.0253
Weighted residual factors for all reflections included in the refinement	0.0759
Goodness-of-fit parameter for all reflections included in the refinement	1.204
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180275 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/61.	7116168.cif
129220	2014-12-30	cif/ Adding structures of 7116165, 7116166, 7116167, 7116168, 7116169, 7116170, 7116171, 7116172 via cif-deposit CGI script.	7116168.cif