Crystallography Open Database

Information card for entry 4121109

Preview

Coordinates	4121109.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H47 N2 O2 P2 Re
Calculated formula	C32 H47 N2 O2 P2 Re
SMILES	[Re]123([P](Cc4[n]2c(ccc4)C([P]1(C(C)(C)C)C(C)(C)C)C(=N3)c1ccccc1)(C(C)(C)C)C(C)(C)C)(C#[O])C#[O]
Title of publication	Activation of Nitriles by Metal Ligand Cooperation. Reversible Formation of Ketimido- and Enamido-Rhenium PNP Pincer Complexes and Relevance to Catalytic Design
Authors of publication	Matthias Vogt; Alexander Nerush; Mark A. Iron; Gregory Leitus; Yael Diskin-Posner; Linda J. W. Shimon; Yehoshoa Ben-David; David Milstein
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	17004 - 17018
a	8.9108 ± 0.0001 Å
b	18.0558 ± 0.0004 Å
c	20.938 ± 0.0004 Å
α	90°
β	106.449 ± 0.0014°
γ	90°
Cell volume	3230.87 ± 0.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0663
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.0997
Weighted residual factors for all reflections included in the refinement	0.1125
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179013 (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 4/12/11.	4121109.cif
107284	2014-03-18	cif/ Adding structures of 4121109 via cif-deposit CGI script.	4121109.cif