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Information card for entry 7227208
Preview
| Coordinates | 7227208.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H F11 N2 |
|---|---|
| Calculated formula | C10 H F11 N2 |
| SMILES | c1(C(C(C(F)(F)F)(F)F)(F)F)c2c(c(c(c(c2[nH]n1)F)F)F)F |
| Title of publication | Supramolecular organization of perfluorinated 1H-indazoles in the solid state using X-ray crystallography, SSNMR and sensitive (VCD) and non sensitive (MIR, FIR and Raman) to chirality vibrational spectroscopies. |
| Authors of publication | Quesada-Moreno, María M; Avilés-Moreno, Juan Ramón; López-González, Juan Jesús; Jacob, Kane; Vendier, Laure; Etienne, Michel; Alkorta, Ibon; Elguero, José; Claramunt, Rosa M. |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 2 |
| Pages of publication | 1632 - 1643 |
| a | 5.1207 ± 0.0005 Å |
| b | 9.1029 ± 0.0008 Å |
| c | 24.816 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1156.75 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0693 |
| Residual factor for significantly intense reflections | 0.0625 |
| Weighted residual factors for significantly intense reflections | 0.1506 |
| Weighted residual factors for all reflections included in the refinement | 0.1542 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.161 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7227208.cif |
| 191758 | 2017-02-04 | cif/ Updating files of 7227208, 7227209, 7227210 Original log message: Adding full bibliography for 7227208--7227210.cif. |
7227208.cif |
| 188802 | 2016-12-01 | cif/ Adding structures of 7227208, 7227209, 7227210 via cif-deposit CGI script. |
7227208.cif |
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Users of the data should acknowledge the original authors of the
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