Crystallography Open Database

Information card for entry 4119526

4119525 << 4119526 >> 4119527

Preview

Coordinates	4119526.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H46 F3 Ir O P2
Calculated formula	C31 H46 F3 Ir O P2
SMILES	[Ir]123([P](Cc4c2c(ccc4)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)c1c(OC3)c(c(c(c1)F)F)F
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	10.7204 ± 0.0003 Å
b	11.6493 ± 0.0003 Å
c	13.4921 ± 0.0003 Å
α	102.108 ± 0.001°
β	96.18 ± 0.001°
γ	110.906 ± 0.001°
Cell volume	1507.99 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0221
Residual factor for significantly intense reflections	0.0207
Weighted residual factors for significantly intense reflections	0.0479
Weighted residual factors for all reflections included in the refinement	0.0485
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.	4119526.cif
103684	2014-03-06	cif/ Adding structures of 4119526 via cif-deposit CGI script.	4119526.cif