Crystallography Open Database

Information card for entry 4110242

Preview

Coordinates	4110242.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H48 Cl4 I O2 P2 Re Si
Calculated formula	C51 Cl4 I O2 P2 Re Si
SMILES	[ReH](I)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(O[Si](C)(c1ccccc1)c1ccccc1)=O.ClCCl.ClCCl
Title of publication	Analysis of an Unprecedented Mechanism for the Catalytic Hydrosilylation of Carbonyl Compounds
Authors of publication	Kristine A. Nolin; Jennifer R. Krumper; Michael D. Pluth; Robert G. Bergman; F. Dean Toste
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	14684 - 14696
a	30.7027 Å
b	15.4502 ± 0.0009 Å
c	10.8585 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	5150.9 ± 0.4 Å³
Cell temperature	143.2 K
Number of distinct elements	8
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for all reflections included in the refinement	0.0447
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4110242.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110242.cif
59221	2012-06-05	cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters.	4110242.cif
59116	2012-06-03	smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif	4110242.cif