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Information card for entry 7118221
Preview
| Coordinates | 7118221.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H11 F N2 |
|---|---|
| Calculated formula | C13 H11 F N2 |
| Title of publication | 'Quasi-isostructural polymorphism' in molecular crystals: inputs from interaction hierarchy and energy frameworks. |
| Authors of publication | Dey, Dhananjay; Thomas, Sajesh P.; Spackman, Mark A.; Chopra, Deepak |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 10 |
| Pages of publication | 2141 - 2144 |
| a | 10.0641 ± 0.0003 Å |
| b | 11.0425 ± 0.0003 Å |
| c | 12.1824 ± 0.0003 Å |
| α | 114.924 ± 0.001° |
| β | 95.055 ± 0.001° |
| γ | 111.476 ± 0.001° |
| Cell volume | 1094.39 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0361 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0813 |
| Weighted residual factors for all reflections included in the refinement | 0.0828 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
7118221.cif |
| 288505 | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
7118221.cif |
| 175863 | 2016-02-04 | cif/ Updating files of 7118221, 7118222 Original log message: Adding full bibliography for 7118221--7118222.cif. |
7118221.cif |
| 171858 | 2016-01-01 | cif/ Adding structures of 7118221, 7118222 via cif-deposit CGI script. |
7118221.cif |
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Users of the data should acknowledge the original authors of the
structural data.