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Information card for entry 2108280
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| Coordinates | 2108280.cif |
|---|---|
| Structure factors | 2108280.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | azulene |
|---|---|
| Formula | C10 H8 |
| Calculated formula | C10 H8 |
| Title of publication | Azulene revisited: solid-state structure, invariom modeling and lattice-energy minimization of a classical example of disorder |
| Authors of publication | Dittrich, B.; Fabbiani, F. P. A.; Henn, J.; Schmidt, M. U.; Macchi, P.; Meindl, K.; Spackman, M. A. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 5 |
| a | 7.7154 ± 0.0002 Å |
| b | 5.9019 ± 0.0001 Å |
| c | 7.6969 ± 0.0002 Å |
| α | 90° |
| β | 100.411 ± 0.002° |
| γ | 90° |
| Cell volume | 344.712 ± 0.014 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 2 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0526 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for all reflections included in the refinement | 0.0275 |
| Goodness-of-fit parameter for all reflections included in the refinement | 3.0429 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287891 (current) | 2023-11-30 | cif/2/10/82/ Changed data name '_chemical_compound_name' to '_chemical_name_systematic' in entry 2108280. |
2108280.cif 2108280.hkl |
| 210217 | 2018-08-29 | cif/ hkl/ Adding structures of 2108280 via cif-deposit CGI script. |
2108280.cif 2108280.hkl |
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Users of the data should acknowledge the original authors of the
structural data.