Crystallography Open Database

Information card for entry 4070566

Preview

Coordinates	4070566.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H49 Ir N4 O2
Calculated formula	C56 H45 Ir N4 O2
SMILES	[Ir]123(n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccc(cc1)C)cc2)c1ccc(cc1)C)cc3)c1ccc(cc1)C)cc6)c1ccc(cc1)C)Cc1ccc(cc1)C.O.O
Title of publication	Base-Promoted Selective Activation of Benzylic Carbon−Hydrogen Bonds of Toluenes by Iridium(III) Porphyrin
Authors of publication	Cheung, Chi Wai; Chan, Kin Shing
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	13
Pages of publication	3043
a	13.87 ± 0.003 Å
b	22.02 ± 0.004 Å
c	15.361 ± 0.003 Å
α	90°
β	95.34 ± 0.03°
γ	90°
Cell volume	4671.2 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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 all reflections	0.0945
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1372
Weighted residual factors for all reflections included in the refinement	0.1569
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
178594 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/05.	4070566.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070566.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070566.cif
42562	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070566 via cif-deposit CGI script.	4070566.cif