Crystallography Open Database

Information card for entry 4121316

Preview

Coordinates	4121316.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H60 Ir O3 P
Calculated formula	C46 H60 Ir O3 P
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.C1CCCO1.C1CCCO1
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	31.051 ± 0.007 Å
b	12.151 ± 0.002 Å
c	24.288 ± 0.005 Å
α	90°
β	119.334 ± 0.005°
γ	90°
Cell volume	7989 ± 3 Å³
Cell temperature	93.15 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.094
Residual factor for significantly intense reflections	0.077
Weighted residual factors for significantly intense reflections	0.1204
Weighted residual factors for all reflections included in the refinement	0.1282
Goodness-of-fit parameter for all reflections included in the refinement	1.17
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.	4121316.cif
107519	2014-03-20	cif/ Adding structures of 4121316 via cif-deposit CGI script.	4121316.cif