Crystallography Open Database

Information card for entry 4063564

Preview

Coordinates	4063564.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H47 Ir N4 O2
Calculated formula	C56 H47 Ir N4 O2
SMILES	[Ir]123([n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4cc5)c1ccc(cc1)C)cc2)c1ccc(cc1)C)cc3)c1ccc(cc1)C)cc6)c1ccc(cc1)C)c1ccc(cc1)OC.CO
Title of publication	Base-Promoted Selective Aryl C‒Br and C‒I Bond Cleavage by Iridium(III) Porphyrin: Reduction of IrIII‒OH to IrIIfor Metalloradical Ipso Substitution of Aryl‒Halogen Bonds
Authors of publication	Cheung, Chi Wai; Chan, Kin Shing
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	16
Pages of publication	4269
a	19.2067 ± 0.001 Å
b	19.2067 ± 0.001 Å
c	25.478 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	9398.8 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	80
Hermann-Mauguin space group symbol	I 41
Hall space group symbol	I 4bw
Residual factor for all reflections	0.0409
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0603
Weighted residual factors for all reflections included in the refinement	0.0655
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
178530 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/35.	4063564.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4063564.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4063564.cif
24996	2011-09-08	../uploads/cif-deposit/cod/cif Adding structures of 4063564 via cif-deposit CGI script.	4063564.cif