Crystallography Open Database

Information card for entry 4325875

Preview

Coordinates	4325875.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H30 F10 Ir N6 P
Calculated formula	C35 H30 F10 Ir N6 P
SMILES	[Ir]123([n]4ccccc4c4c(F)cc(F)cc14)([n]1ccccc1c1c(F)cc(F)cc21)[n]1ccccc1c1cn(n[n]31)CCCCCC.[P](F)(F)(F)(F)(F)[F-]
Title of publication	"Click" Synthesis of Heteroleptic Tris-Cyclometalated Iridium(III) Complexes: Cu(I) Triazolide Intermediates as Transmetalating Reagents
Authors of publication	Shuang Liu; Peter Müller; Michael K. Takase; Timothy M. Swager
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	7598 - 7609
a	12.9605 ± 0.0002 Å
b	14.0627 ± 0.0002 Å
c	18.7948 ± 0.0003 Å
α	90°
β	92.227 ± 0.001°
γ	90°
Cell volume	3422.95 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0268
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0599
Weighted residual factors for all reflections included in the refinement	0.0609
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179361 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/58.	4325875.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4325875.cif
46911	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4325875 via cif-deposit CGI script.	4325875.cif