Crystallography Open Database

Information card for entry 4119533

4119532 << 4119533 >> 4119534

Preview

Coordinates	4119533.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H49 Ir O2 P2
Calculated formula	C31 H49 Ir O2 P2
SMILES	[IrH]123([P](Cc4c2c(ccc4)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)[O]=C(O3)c1ccccc1
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	10.7671 ± 0.0006 Å
b	11.7049 ± 0.0007 Å
c	12.9622 ± 0.0007 Å
α	84.888 ± 0.001°
β	73.086 ± 0.001°
γ	86.327 ± 0.001°
Cell volume	1555.47 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0257
Residual factor for significantly intense reflections	0.0231
Weighted residual factors for significantly intense reflections	0.0546
Weighted residual factors for all reflections included in the refinement	0.0558
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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.	4119533.cif
103691	2014-03-06	cif/ Adding structures of 4119533 via cif-deposit CGI script.	4119533.cif