Crystallography Open Database

Information card for entry 4121315

Preview

Coordinates	4121315.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H67 Ir Li O4 P
Calculated formula	C50 H67 Ir Li O4 P
SMILES	[IrH2]1234([c]5([c]1([c]2([c]3([c]45c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)O[Li]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1)[P](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	12.87 ± 0.03 Å
b	18.89 ± 0.04 Å
c	19.99 ± 0.03 Å
α	90°
β	89.94 ± 0.04°
γ	90°
Cell volume	4860 ± 17 Å³
Cell temperature	243.15 K
Ambient diffraction temperature	243 ± 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	0.1097
Residual factor for significantly intense reflections	0.0612
Weighted residual factors for significantly intense reflections	0.1502
Weighted residual factors for all reflections included in the refinement	0.1828
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	4121315.cif
107518	2014-03-20	cif/ Adding structures of 4121315 via cif-deposit CGI script.	4121315.cif