Crystallography Open Database

Information card for entry 4113057

Preview

Coordinates	4113057.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H48 Ir N O2 P2
Calculated formula	C30 H48 Ir N O2 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]=N(=O)c1c3cccc1
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	12.3806 ± 0.0011 Å
b	17.1783 ± 0.0016 Å
c	14.0018 ± 0.0013 Å
α	90°
β	94.535 ± 0.002°
γ	90°
Cell volume	2968.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0808
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.097
Weighted residual factors for all reflections included in the refinement	0.111
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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.	4113057.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113057.cif
65477	2012-09-05	cif/ Adding structures of 4113057 via cif-deposit CGI script.	4113057.cif