Crystallography Open Database

Information card for entry 4113058

Preview

Coordinates	4113058.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H51 Ir O P2
Calculated formula	C32 H51 Ir O P2
SMILES	[IrH]123([P](Cc4c2c(ccc4)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)[O]=C(c1c3cccc1)C
Title of publication	Selective Addition to Iridium of Aryl C-H Bonds Ortho to Coordinating Groups. Not Chelation-Assisted
Authors of publication	Xiawei Zhang; Mira Kanzelberger; Thomas J. Emge; Alan S. Goldman
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	13192 - 13193
a	19.4491 ± 0.0009 Å
b	10.485 ± 0.0005 Å
c	15.5406 ± 0.0007 Å
α	90°
β	100.886 ± 0.001°
γ	90°
Cell volume	3112.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0227
Residual factor for significantly intense reflections	0.0198
Weighted residual factors for significantly intense reflections	0.0471
Weighted residual factors for all reflections included in the refinement	0.0482
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
178901 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/30.	4113058.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113058.cif
65478	2012-09-05	cif/ Adding structures of 4113058 via cif-deposit CGI script.	4113058.cif