Crystallography Open Database

Information card for entry 4121320

Preview

Coordinates	4121320.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H38 Ir P
Calculated formula	C19 H38 Ir P
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[IrH2]2345[P](C)(C(C)(C)C)C(C)(C)C)C)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	10.879 ± 0.002 Å
b	14.752 ± 0.003 Å
c	13.038 ± 0.002 Å
α	90°
β	107.943 ± 0.002°
γ	90°
Cell volume	1990.7 ± 0.6 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
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	0.0243
Residual factor for significantly intense reflections	0.0231
Weighted residual factors for significantly intense reflections	0.0553
Weighted residual factors for all reflections included in the refinement	0.0561
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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.	4121320.cif
107523	2014-03-20	cif/ Adding structures of 4121320 via cif-deposit CGI script.	4121320.cif