Crystallography Open Database

Information card for entry 4119534

4119533 << 4119534 >> 4119535

Preview

Coordinates	4119534.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H53 Ir O3 P2 S
Calculated formula	C32 H53 Ir O3 P2 S
SMILES	[Ir]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)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	7.9911 ± 0.0006 Å
b	20.8473 ± 0.0017 Å
c	19.9171 ± 0.0016 Å
α	90°
β	96.929 ± 0.001°
γ	90°
Cell volume	3293.8 ± 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0377
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0634
Weighted residual factors for all reflections included in the refinement	0.0664
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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.	4119534.cif
103692	2014-03-06	cif/ Adding structures of 4119534 via cif-deposit CGI script.	4119534.cif