Crystallography Open Database

Information card for entry 4109706

Preview

Coordinates	4109706.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H27 F6 O2 P
Calculated formula	C14 H27 F6 O2 P
SMILES	[P+](C)(CC([O-])(C(F)(F)F)C(F)(F)F)(C(C)(C)C)C(C)(C)C.OC
Title of publication	A Stabilized β-Oxaphosphoniumbetaine: An Elusive Zwitterion
Authors of publication	Alex S. Ionkin; William J. Marshall; Brian M. Fish; Matthew F. Schiffhauer; Fredric Davidson
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	9210 - 9215
a	8.693 ± 0.002 Å
b	23.126 ± 0.006 Å
c	9.831 ± 0.003 Å
α	90°
β	114.995 ± 0.005°
γ	90°
Cell volume	1791.3 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0403
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.1063
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
178843 (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 4/10/97.	4109706.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109706.cif
58483	2012-05-28	cif/ Adding structures of 4109706 via cif-deposit CGI script.	4109706.cif