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Information card for entry 7247758
Preview
| Coordinates | 7247758.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H40 O2 |
|---|---|
| Calculated formula | C20 H40 O2 |
| SMILES | O=C(O)CCCCCCCCCCCCCCCCCCC |
| Title of publication | New polymorphic phase of arachidic acid crystal: structure, intermolecular interactions, low-temperature stability and Raman spectroscopy combined with DFT calculations |
| Authors of publication | Cardoso, Luanny M. B.; de Oliveira Neto, João G.; Saraiva, Gilberto D.; Leite, Fábio F.; Ayala, Alejandro P.; dos Santos, Adenilson O.; de Sousa, Francisco F. |
| Journal of publication | RSC Advances |
| Year of publication | 2023 |
| Journal volume | 13 |
| Journal issue | 48 |
| Pages of publication | 34032 - 34044 |
| a | 48.478 ± 0.019 Å |
| b | 7.4 ± 0.003 Å |
| c | 5.597 ± 0.002 Å |
| α | 90° |
| β | 93.301 ± 0.009° |
| γ | 90° |
| Cell volume | 2004.5 ± 1.3 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 3 |
| 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 | 0.2057 |
| Residual factor for significantly intense reflections | 0.095 |
| Weighted residual factors for significantly intense reflections | 0.271 |
| Weighted residual factors for all reflections included in the refinement | 0.3471 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287717 (current) | 2023-11-22 | cif/ Adding structures of 7247758, 7247759 via cif-deposit CGI script. |
7247758.cif |
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Users of the data should acknowledge the original authors of the
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