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Information card for entry 4510944
Preview
| Coordinates | 4510944.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C7 H6 F2 |
|---|---|
| Calculated formula | C7 H6 F2 |
| SMILES | FC(c1ccccc1)F |
| Title of publication | Role of CHF2- and CF3-Substituents on Molecular Arrangement in the Solid State: Experimental and Theoretical Crystal Structure Analysis of CH3/CHF2/CF3-Substituted Benzene |
| Authors of publication | Merz, Klaus; Evers, Mathies V.; Uhl, Felix; Zubatyuk, Roman I.; Shishkin, Oleg V. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 6 |
| Pages of publication | 3124 |
| a | 5.854 ± 0.0012 Å |
| b | 7.9654 ± 0.0016 Å |
| c | 13.198 ± 0.003 Å |
| α | 90° |
| β | 100.18 ± 0.03° |
| γ | 90° |
| Cell volume | 605.7 ± 0.2 Å3 |
| Cell temperature | 208 ± 2 K |
| Ambient diffraction temperature | 208 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0776 |
| Residual factor for significantly intense reflections | 0.0661 |
| Weighted residual factors for significantly intense reflections | 0.1553 |
| Weighted residual factors for all reflections included in the refinement | 0.1687 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4510944.cif |
| 179656 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/09. |
4510944.cif |
| 119072 | 2014-07-05 | cif/ Updating files of 4510943, 4510944 Original log message: Adding full bibliography for 4510943--4510944.cif. |
4510944.cif |
| 114373 | 2014-05-24 | cif/ Adding structures of 4510944 via cif-deposit CGI script. |
4510944.cif |
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Users of the data should acknowledge the original authors of the
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