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Information card for entry 3500025
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| Coordinates | 3500025.cif |
|---|
| Formula | C10 H8 |
|---|---|
| Calculated formula | C10 H8 |
| SMILES | c1cc2cccc2ccc1 |
| Title of publication | A structure of Azulene |
| Authors of publication | Tobias Stürzer; Saulius Gražulis |
| Journal of publication | Personal communication to COD |
| Year of publication | 2015 |
| a | 7.7082 ± 0.0004 Å |
| b | 5.9107 ± 0.0003 Å |
| c | 7.7227 ± 0.0004 Å |
| α | 90° |
| β | 100.378 ± 0.003° |
| γ | 90° |
| Cell volume | 346.1 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0452 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0749 |
| Weighted residual factors for all reflections included in the refinement | 0.078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.203 |
| Diffraction radiation wavelength | 1.3418 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 152584 (current) | 2015-07-28 | cif/3/50/00/ (saulius@koala.ibt.lt) Corecting author name in 3500025.cif. |
3500025.cif |
| 152514 | 2015-07-24 | cif/ Adding structures of 3500025 via cif-deposit CGI script. |
3500025.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.