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Information card for entry 7112568
Preview
| Coordinates | 7112568.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | none |
|---|---|
| Formula | C13 H21 B F3 P |
| Calculated formula | C13 H21 B F3 P |
| SMILES | [P+](C)(C(C)C)(C(C)C)c1c(cccc1)[B](F)(F)F |
| Title of publication | Harvesting 18F-fluoride ions in water via direct 18F–19F isotopic exchange: radiofluorination of zwitterionic aryltrifluoroborates and in vivo stability studies |
| Authors of publication | Li, Zibo; Chansaenpak, Kantapat; Liu, Shuanglong; Wade, Casey R.; Conti, Peter S.; Gabbaï, François P. |
| Journal of publication | MedChemComm |
| Year of publication | 2012 |
| Journal volume | 3 |
| Journal issue | 10 |
| Pages of publication | 1305 |
| a | 11.372 ± 0.004 Å |
| b | 11.428 ± 0.005 Å |
| c | 11.129 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1446.3 ± 1 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0301 |
| Residual factor for significantly intense reflections | 0.0285 |
| Weighted residual factors for significantly intense reflections | 0.0706 |
| Weighted residual factors for all reflections included in the refinement | 0.0715 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7112568.cif |
| 198633 | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
7112568.cif |
| 180239 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/25. |
7112568.cif |
| 111087 | 2014-04-20 | cif/ Adding structures of 7112568, 7112569 via cif-deposit CGI script. |
7112568.cif |
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Users of the data should acknowledge the original authors of the
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