Crystallography Open Database

Information card for entry 4112760

Preview

Coordinates	4112760.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H46 B Cl4 F4 Ir N2 P2
Calculated formula	C47 H46 B Cl4 F4 Ir N2 P2
SMILES	[IrH2]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[n]2c(N3C=1CCC3)cccc2.ClCCl.ClCCl.[B](F)(F)(F)[F-]
Title of publication	Double Geminal C-H Activation and Reversible α-Elimination in 2-Aminopyridine Iridium(III) Complexes: The Role of Hydrides and Solvent in Flattening the Free Energy Surface
Authors of publication	Eric Clot; Junyi Chen; Dong-Heon Lee; So Young Sung; Leah N. Appelhans; Jack W. Faller; Robert H. Crabtree; Odile Eisenstein
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	8795 - 8804
a	49.8735 ± 0.0011 Å
b	10.8667 ± 0.0003 Å
c	18.3822 ± 0.0004 Å
α	90°
β	110°
γ	90°
Cell volume	9361.6 ± 0.4 Å³
Cell temperature	183.2 K
Ambient diffraction temperature	183.2 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0747
Residual factor for significantly intense reflections	0.039
Weighted residual factors for all reflections	0.06
Weighted residual factors for all reflections included in the refinement	0.05
Goodness-of-fit parameter for all reflections	1.26
Goodness-of-fit parameter for all reflections included in the refinement	1.43
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4112760.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112760.cif
65173	2012-09-05	cif/ Adding structures of 4112760 via cif-deposit CGI script.	4112760.cif