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Information card for entry 2311088
Preview
| Coordinates | 2311088.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H8 |
|---|---|
| Calculated formula | C10 H8 |
| SMILES | c1cc2c(cccc2)cc1 |
| Title of publication | Dynamic quantum crystallography: lattice-dynamical models refined against diffraction data. II. Applications to <small>L</small>-alanine, naphthalene and xylitol |
| Authors of publication | Hoser, Anna A.; Madsen, Anders Ø. |
| Journal of publication | Acta Crystallographica Section A |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 2 |
| Pages of publication | 102 - 114 |
| a | 7.8248 ± 0.0002 Å |
| b | 5.9349 ± 0.0001 Å |
| c | 8.0997 ± 0.0002 Å |
| α | 90° |
| β | 114.441 ± 0.002° |
| γ | 90° |
| Cell volume | 342.438 ± 0.015 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0517 |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for significantly intense reflections | 0.0844 |
| Weighted residual factors for all reflections included in the refinement | 0.0852 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.25 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311088.cif |
| 219800 | 2019-10-28 | cif/2 Fixing Z values and formulae |
2311088.cif |
| 195195 | 2017-04-05 | cif/ Updating files of 2311087, 2311088, 2311089, 2311090 Original log message: Adding full bibliography for 2311087--2311090.cif. |
2311088.cif |
| 191134 | 2017-01-31 | cif/ Adding structures of 2311088 via cif-deposit CGI script. |
2311088.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.