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Information card for entry 8107180
Preview
| Coordinates | 8107180.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H9 F N2 O |
|---|---|
| Calculated formula | C13 H9 F N2 O |
| SMILES | C(#N)c1ccc(cc1)COc1cccc(F)n1 |
| Title of publication | The crystal structure of 4-((6-fluoropyridin-2-yloxy)methyl)benzonitrile, C13H9FN2O |
| Authors of publication | Lu, Zhi-Qiang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2022 |
| Journal volume | 237 |
| Journal issue | 4 |
| Pages of publication | 659 - 660 |
| a | 7.4664 ± 0.0008 Å |
| b | 8.27 ± 0.0007 Å |
| c | 10.0709 ± 0.0011 Å |
| α | 76.991 ± 0.008° |
| β | 88.403 ± 0.009° |
| γ | 63.619 ± 0.01° |
| Cell volume | 540.93 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0776 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.1441 |
| Weighted residual factors for all reflections included in the refinement | 0.1644 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| 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 |
|---|---|---|---|
| 283683 (current) | 2023-05-11 | cif/ Adding structures of 8107180 via cif-deposit CGI script. |
8107180.cif |
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Users of the data should acknowledge the original authors of the
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