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Information card for entry 7118580
Preview
| Coordinates | 7118580.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H10 B F4 N O2 |
|---|---|
| Calculated formula | C9 H10 B F4 N O2 |
| SMILES | c1cc(ccc1/C=C/C(=O)O)[NH3+].[B](F)(F)(F)[F-] |
| Title of publication | Single crystal to single crystal [2+2] photoreactions in chloride and sulphate salts of 4-amino-cinnamic acid via solid-solution formation: a structural and kinetic study. |
| Authors of publication | d'Agostino, Simone; Spinelli, Floriana; Boanini, Elisa; Braga, Dario; Grepioni, Fabrizia |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 9 |
| Pages of publication | 1899 - 1902 |
| a | 7.262 ± 0.005 Å |
| b | 10.026 ± 0.005 Å |
| c | 30.424 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 96.193 ± 0.005° |
| γ | 90 ± 0.005° |
| Cell volume | 2202.2 ± 1.9 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.1203 |
| Residual factor for significantly intense reflections | 0.0567 |
| Weighted residual factors for significantly intense reflections | 0.0976 |
| Weighted residual factors for all reflections included in the refinement | 0.1242 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation probe | x-ray |
| 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. |
7118580.cif |
| 174802 | 2016-01-23 | cif/ Adding structures of 7118562, 7118563, 7118564, 7118565, 7118566, 7118567, 7118568, 7118569, 7118570, 7118571, 7118572, 7118573, 7118574, 7118575, 7118576, 7118577, 7118578, 7118579, 7118580, 7118581, 7118582, 7118583 via cif-deposit CGI script. |
7118580.cif |
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Users of the data should acknowledge the original authors of the
structural data.