Crystallography Open Database

Information card for entry 4109704

Preview

Coordinates	4109704.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H24 F6 I O P
Calculated formula	C13 H24 F6 I O P
SMILES	[P+](C)(CC(O)(C(F)(F)F)C(F)(F)F)(C(C)(C)C)C(C)(C)C.[I-]
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	17.242 ± 0.003 Å
b	13.711 ± 0.002 Å
c	17.917 ± 0.003 Å
α	90°
β	117.952 ± 0.002°
γ	90°
Cell volume	3741.5 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.052
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0746
Weighted residual factors for all reflections included in the refinement	0.0825
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	4109704.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109704.cif
107926	2014-03-23	cif/4 Fixing wrong formulae/Z values	4109704.cif
58481	2012-05-28	cif/ Adding structures of 4109704 via cif-deposit CGI script.	4109704.cif