Crystallography Open Database

Information card for entry 4109464

Preview

Coordinates	4109464.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H22 N O3 P
Calculated formula	C19 H22 N O3 P
SMILES	[P+](C(C(=C([O-])c1ccncc1)C(=O)OC)c1ccccc1)(C)(C)C
Title of publication	Stable Tetravalent Phosphonium Enolate Zwitterions
Authors of publication	Xue-Feng Zhu; Christopher E. Henry; Ohyun Kwon
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	6722 - 6723
a	13.033 ± 0.002 Å
b	13.274 ± 0.002 Å
c	20.406 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3530.2 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0474
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0922
Weighted residual factors for all reflections included in the refinement	0.0984
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
178840 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/94.	4109464.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109464.cif
58238	2012-05-25	cif/ Adding structures of 4109464 via cif-deposit CGI script.	4109464.cif