Crystallography Open Database

Information card for entry 4109703

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Coordinates	4109703.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H55 F12 I O3 P2
Calculated formula	C30 H47 F12 I O3 P2
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	30.271 ± 0.004 Å
b	9.6309 ± 0.0011 Å
c	14.2728 ± 0.0017 Å
α	90°
β	106.203 ± 0.003°
γ	90°
Cell volume	3995.8 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0505
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.1288
Weighted residual factors for all reflections included in the refinement	0.1349
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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