Crystallography Open Database

Information card for entry 7026233

Preview

Coordinates	7026233.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H33 Cl4 Ir N2
Calculated formula	C34 H33 Cl4 Ir N2
SMILES	[Ir]12345(Cl)([n]6n(c7c(C(=C1c1ccccc1)c1ccccc1)cccc7)ccc6)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.C(Cl)(Cl)Cl
Title of publication	Alkyne insertion into cyclometallated pyrazole and imine complexes of iridium, rhodium and ruthenium; relevance to catalytic formation of carbo- and heterocycles.
Authors of publication	Boutadla, Youcef; Davies, David L.; Al-Duaij, Omar; Fawcett, John; Jones, Rachel C.; Singh, Kuldip
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	43
Pages of publication	10447 - 10457
a	12.99 ± 0.002 Å
b	15.877 ± 0.003 Å
c	15.564 ± 0.003 Å
α	90°
β	99.493 ± 0.003°
γ	90°
Cell volume	3166 ± 1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0648
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.0714
Weighted residual factors for all reflections included in the refinement	0.077
Goodness-of-fit parameter for all reflections included in the refinement	0.899
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
179968 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/62.	7026233.cif
93442	2014-01-13	cif/ Adding structures of 7026230, 7026231, 7026232, 7026233, 7026234, 7026235, 7026236, 7026237, 7026238, 7026239, 7026240 via cif-deposit CGI script.	7026233.cif