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Information card for entry 4121971
Preview
| Coordinates | 4121971.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H8 F36 O4 |
|---|---|
| Calculated formula | C21 H8 F36 O4 |
| SMILES | C(COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F |
| Title of publication | A Superfluorinated Molecular Probe for Highly Sensitive in Vivo(19)F-MRI. |
| Authors of publication | Tirotta, Ilaria; Mastropietro, Alfonso; Cordiglieri, Chiara; Gazzera, Lara; Baggi, Fulvio; Baselli, Giuseppe; Grazia Bruzzone, Maria; Zucca, Ileana; Cavallo, Gabriella; Terraneo, Giancarlo; Baldelli Bombelli, Francesca; Metrangolo, Pierangelo; Resnati, Giuseppe |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 24 |
| Pages of publication | 8524 - 8527 |
| a | 11.147 ± 0.003 Å |
| b | 10.433 ± 0.002 Å |
| c | 27.58 ± 0.007 Å |
| α | 90° |
| β | 92.683 ± 0.007° |
| γ | 90° |
| Cell volume | 3203.9 ± 1.3 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1236 |
| Residual factor for significantly intense reflections | 0.0794 |
| Weighted residual factors for significantly intense reflections | 0.2014 |
| Weighted residual factors for all reflections included in the refinement | 0.239 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4121971.cif |
| 179021 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/19. |
4121971.cif |
| 119154 | 2014-07-05 | cif/ Updating files of 4121971 Original log message: Adding full bibliography for 4121971.cif. |
4121971.cif |
| 116093 | 2014-06-07 | cif/ Adding structures of 4121971 via cif-deposit CGI script. |
4121971.cif |
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