Crystallography Open Database

Information card for entry 4118886

Preview

Coordinates	4118886.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H71 Cl O4 P2 Ru
Calculated formula	C61 H71 Cl O4 P2 Ru
SMILES	[Ru]12345(Cl)([P](c6cccc7C(c8cccc([P]1(c1ccccc1)c1ccccc1)c8Oc67)(C)C)(c1ccccc1)c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.O1CCCC1.O1CCCC1.O1CCCC1
Title of publication	Tandem Hydroformylation/Hydrogenation of Alkenes to Normal Alcohols Using Rh/Ru Dual Catalyst or Ru Single Component Catalyst
Authors of publication	Kohei Takahashi; Makoto Yamashita; Kyoko Nozaki
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	18746 - 18757
a	20.173 ± 0.012 Å
b	11.033 ± 0.007 Å
c	23.394 ± 0.014 Å
α	90 ± 0.003°
β	94.187 ± 0.003°
γ	90 ± 0.003°
Cell volume	5193 ± 5 Å³
Cell temperature	103.15 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1265
Residual factor for significantly intense reflections	0.1081
Weighted residual factors for significantly intense reflections	0.1912
Weighted residual factors for all reflections included in the refinement	0.2002
Goodness-of-fit parameter for all reflections included in the refinement	1.302
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178959 (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 4/11/88.	4118886.cif
76452	2013-03-19	cif/ Adding structures of 4118886 via cif-deposit CGI script.	4118886.cif