Crystallography Open Database

Information card for entry 4109702

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Structure parameters

Formula	C12 H22 F3 O P
Calculated formula	C12 H22 F3 O P
SMILES	P(C)(=CC(=O)C(F)(F)F)(C(C)(C)C)C(C)(C)C
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	8.496 ± 0.003 Å
b	20.619 ± 0.007 Å
c	8.291 ± 0.003 Å
α	90°
β	102.946 ± 0.005°
γ	90°
Cell volume	1415.5 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0586
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1326
Weighted residual factors for all reflections included in the refinement	0.1413
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4109702.cif
178843	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.	4109702.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109702.cif
58479	2012-05-28	cif/ Adding structures of 4109702 via cif-deposit CGI script.	4109702.cif