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Information card for entry 4109704
Preview
Coordinates | 4109704.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C13 H24 F6 I O P |
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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 Fobs | No |
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 |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.