Crystallography Open Database

Information card for entry 4121318

Preview

Coordinates	4121318.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H52 Ir O P Si
Calculated formula	C41 H52 Ir O P Si
SMILES	[c]12([c]3([c]4([c]5([c]1(c1ccccc1)[IrH2]2345[P](C)(C(C)(C)C)C(C)(C)C)c1ccccc1)c1ccccc1)c1ccccc1)O[Si](C)(C)C
Title of publication	Acceptorless Dehydrogenation of C-C Single Bonds Adjacent to Functional Groups by Metal-Ligand Cooperation
Authors of publication	Shuhei Kusumoto; Midori Akiyama; Kyoko Nozaki
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	18726 - 18729
a	11.3447 ± 0.0019 Å
b	20.405 ± 0.003 Å
c	16.752 ± 0.003 Å
α	90°
β	102.731 ± 0.002°
γ	90°
Cell volume	3782.6 ± 1.1 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0357
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0684
Weighted residual factors for all reflections included in the refinement	0.0729
Goodness-of-fit parameter for all reflections included in the refinement	0.79
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179015 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/13.	4121318.cif
107521	2014-03-20	cif/ Adding structures of 4121318 via cif-deposit CGI script.	4121318.cif