Crystallography Open Database

Information card for entry 4112125

Preview

Coordinates	4112125.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H27 B F4 Ir O2 P
Calculated formula	C15 H27 B F4 Ir O2 P
SMILES	[Ir]12345([P](C)(C)C)([O]=C(O[CH]5=[CH2]4)C)C4CC[CH]1=[CH]2C3CC4.[B](F)(F)(F)[F-]
Title of publication	C-H Activations at Iridium(I) Square-Planar Complexes Promoted by a Fifth Ligand
Authors of publication	Marta Martín; Olga Torres; Enrique Oñate; Eduardo Sola; Luis A. Oro
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	18074 - 18084
a	12.4262 ± 0.001 Å
b	10.0804 ± 0.0008 Å
c	15.6876 ± 0.0012 Å
α	90°
β	113.128 ± 0.001°
γ	90°
Cell volume	1807.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0491
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.054
Weighted residual factors for all reflections included in the refinement	0.0568
Goodness-of-fit parameter for all reflections included in the refinement	0.9
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
178892 (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 4/11/21.	4112125.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112125.cif
63746	2012-08-06	cif/ Adding structures of 4112125 via cif-deposit CGI script.	4112125.cif