Crystallography Open Database

Information card for entry 4110916

Preview

Coordinates	4110916.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H53 B F4 Ir N O P2
Calculated formula	C28 H53 B F4 Ir N O P2
SMILES	[IrH]123([P](Cc4[n]2c(ccc4)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)[O]=C(CC3)CC.[B](F)(F)(F)[F-]
Title of publication	Selective sp3 C-H Activation of Ketones at the β Position by Ir(I). Origin of Regioselectivity and Water Effect
Authors of publication	Moran Feller; Amir Karton; Gregory Leitus; Jan M. L. Martin; David Milstein
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	12400 - 12401
a	13.372 ± 0.003 Å
b	10.47 ± 0.002 Å
c	23.018 ± 0.005 Å
α	90°
β	98.79 ± 0.03°
γ	90°
Cell volume	3184.8 ± 1.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	8
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	0.042
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0967
Weighted residual factors for all reflections included in the refinement	0.1002
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
178880 (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 4/11/09.	4110916.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110916.cif
59923	2012-06-14	cif/ Adding structures of 4110916 via cif-deposit CGI script.	4110916.cif