Crystallography Open Database

Information card for entry 4063563

Preview

Coordinates	4063563.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H41 Ir N4
Calculated formula	C54 H41 Ir N4
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	11.3189 ± 0.0019 Å
b	12.05 ± 0.002 Å
c	19 ± 0.004 Å
α	76.108 ± 0.005°
β	72.703 ± 0.003°
γ	71.709 ± 0.003°
Cell volume	2318.3 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0764
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1586
Weighted residual factors for all reflections included in the refinement	0.1729
Goodness-of-fit parameter for all reflections included in the refinement	1.174
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.	4063563.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4063563.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4063563.cif
24995	2011-09-08	../uploads/cif-deposit/cod/cif Adding structures of 4063563 via cif-deposit CGI script.	4063563.cif