Crystallography Open Database

Information card for entry 4115726

Preview

Coordinates	4115726.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H33 B Cl4 F4 N O3 P2 W
Calculated formula	C42 H33 B Cl4 F4 N O3 P2 W
SMILES	[W]123([P](c4c([N]2=[CH]3c2c([P]1(c1ccccc1)c1ccccc1)cccc2)cccc4)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O].[B](F)(F)(F)[F-].C(Cl)Cl.C(Cl)Cl
Title of publication	An Unusual Reduction of an Imine Bond: The Isolation of a Stable π-Iminium Intermediate
Authors of publication	Eric W. Ainscough; Andrew M. Brodie; Anthony K. Burrell; Steven M. F. Kennedy
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	10391 - 10392
a	10.9188 ± 0.0001 Å
b	12.8835 ± 0.0001 Å
c	17.4328 ± 0.0001 Å
α	95.652 ± 0.001°
β	105.264 ± 0.001°
γ	111.094 ± 0.001°
Cell volume	2155.81 ± 0.04 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0328
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.0661
Weighted residual factors for all reflections included in the refinement	0.0693
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
178928 (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 4/11/57.	4115726.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115726.cif
69450	2012-12-18	cif/ Adding structures of 4115726 via cif-deposit CGI script.	4115726.cif