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Information card for entry 1546209
Preview
| Coordinates | 1546209.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H20 N4 O2 |
|---|---|
| Calculated formula | C16 H20 N4 O2 |
| Title of publication | Cubane Arrives on the Cucurbituril Scene. |
| Authors of publication | Jelínková, Kristýna; Surmová, Heda; Matelová, Alena; Rouchal, Michal; Prucková, Zdeňka; Dastychová, Lenka; Nečas, Marek; Vícha, Robert |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 10 |
| Pages of publication | 2698 - 2701 |
| a | 5.4544 ± 0.0001 Å |
| b | 18.7828 ± 0.0004 Å |
| c | 14.6592 ± 0.0003 Å |
| α | 90° |
| β | 92.914 ± 0.002° |
| γ | 90° |
| Cell volume | 1499.88 ± 0.05 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0512 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.1018 |
| Weighted residual factors for all reflections included in the refinement | 0.108 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546209.cif |
| 197354 | 2017-06-05 | cif/ Adding structures of 1546209 via cif-deposit CGI script. |
1546209.cif |
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Users of the data should acknowledge the original authors of the
structural data.