Crystallography Open Database

Information card for entry 4119535

4119534 << 4119535 >> 4119536

Preview

Coordinates	4119535.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H51 Ir O3 P2 S
Calculated formula	C31 H51 Ir O3 P2 S
SMILES	[IrH]12([P](Cc3c2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)OS(=O)(=O)c1ccc(cc1)C
Title of publication	Cleavage of Ether, Ester, and Tosylate C(sp3)-O Bonds by an Iridium Complex, Initiated by Oxidative Addition of C-H Bonds. Experimental and Computational Studies
Authors of publication	Sabuj Kundu; Jongwook Choi; David Y. Wang; Yuriy Choliy; Thomas J. Emge; Karsten Krogh-Jespersen; Alan S. Goldman
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	5127 - 5143
a	8.1797 ± 0.0006 Å
b	20.2007 ± 0.0015 Å
c	19.8697 ± 0.0015 Å
α	90°
β	93.46 ± 0.001°
γ	90°
Cell volume	3277.2 ± 0.4 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0701
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1353
Weighted residual factors for all reflections included in the refinement	0.1444
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
178966 (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 4/11/95.	4119535.cif
103693	2014-03-06	cif/ Adding structures of 4119535 via cif-deposit CGI script.	4119535.cif