Crystallography Open Database

Information card for entry 4110240

Preview

Coordinates	4110240.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H39 Cl I O3 P2 Re
Calculated formula	C45 H42 Cl2 I O3 P2 Re
SMILES	[ReH](I)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(=O)OCc1ccc(OC)cc1.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	10.957 ± 0.001 Å
b	13.367 ± 0.001 Å
c	16.473 ± 0.002 Å
α	68.791 ± 0.002°
β	78.608 ± 0.002°
γ	69.184 ± 0.001°
Cell volume	2095.8 ± 0.4 Å³
Cell temperature	273.2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.029
Residual factor for significantly intense reflections	0.029
Weighted residual factors for all reflections	0.0337
Weighted residual factors for all reflections included in the refinement	0.0337
Goodness-of-fit parameter for all reflections included in the refinement	1.313
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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