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Information card for entry 2109075
Preview
| Coordinates | 2109075.cif |
|---|---|
| Structure factors | 2109075.hkl |
| Original paper (by DOI) | HTML |
| Common name | triptycene |
|---|---|
| Formula | C20 H14 |
| Calculated formula | C20 H14 |
| SMILES | C12c3c(C(c4c1cccc4)c1c2cccc1)cccc3 |
| Title of publication | New refinement strategies for a pseudoatom databank – toward rapid electrostatic interaction energy estimations |
| Authors of publication | Bojarowski, Sławomir Antonii; Gruza, Barbara; Trzybiński, Damian; Kamiński, Radosław; Hoser, Anna Agnieszka; Kumar, Prashant; Woźniak, Krzysztof; Dominiak, Paulina Maria |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 6 |
| a | 8.1019 ± 0.0013 Å |
| b | 8.1922 ± 0.0013 Å |
| c | 20.442 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1356.8 ± 0.4 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 2 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0629 |
| Residual factor for significantly intense reflections | 0.0627 |
| Weighted residual factors for significantly intense reflections | 0.0987 |
| Weighted residual factors for all reflections included in the refinement | 0.0989 |
| Goodness-of-fit parameter for significantly intense reflections | 4.38 |
| Goodness-of-fit parameter for all reflections included in the refinement | 4.39 |
| Diffraction radiation probe | neutron |
| Diffraction radiation type | neutron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 280578 (current) | 2023-01-25 | cif/2: Fixing a few Z values and formulae |
2109075.cif 2109075.hkl |
| 278939 | 2022-11-04 | cif/ hkl/ Adding structures of 2109073, 2109074, 2109075 via cif-deposit CGI script. |
2109075.cif 2109075.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.