Crystallography Open Database

Information card for entry 4109705

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Coordinates	4109705.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H19 F6 I N O P
Calculated formula	C11.635 H16 F6 I N0.5 O P
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	31.237 ± 0.009 Å
b	50.033 ± 0.014 Å
c	9.128 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	14266 ± 7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	37
Hermann-Mauguin space group symbol	C c c 2
Hall space group symbol	C 2 -2c
Residual factor for all reflections	0.0685
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1191
Weighted residual factors for all reflections included in the refinement	0.1395
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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