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Information card for entry 4510386
Preview
| Coordinates | 4510386.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H21 Na O4 |
|---|---|
| Calculated formula | C13.006 H21.027 Na O4 |
| Title of publication | Solid‒Solid Transition between Hydrated Racemic Compound and Anhydrous Conglomerate in Na-Ibuprofen: A Combined X-ray Diffraction, Solid-State NMR, Calorimetric, and Computational Study |
| Authors of publication | Rossi, Patrizia; Macedi, Eleonora; Paoli, Paola; Bernazzani, Luca; Carignani, Elisa; Borsacchi, Silvia; Geppi, Marco |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 5 |
| Pages of publication | 2441 |
| a | 5.7227 ± 0.0005 Å |
| b | 5.9955 ± 0.0005 Å |
| c | 23.661 ± 0.002 Å |
| α | 83 ± 0.007° |
| β | 89.351 ± 0.007° |
| γ | 63.032 ± 0.009° |
| Cell volume | 717.26 ± 0.12 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1341 |
| Residual factor for significantly intense reflections | 0.0847 |
| Weighted residual factors for significantly intense reflections | 0.1979 |
| Weighted residual factors for all reflections included in the refinement | 0.2236 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179650 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/03. |
4510386.cif |
| 115644 | 2014-06-05 | cif/ Updating files of 4510385, 4510386, 4510387, 4510388 Original log message: Adding full bibliography for 4510385--4510388.cif. |
4510386.cif |
| 109359 | 2014-04-11 | cif/ Adding structures of 4510385, 4510386, 4510387, 4510388 via cif-deposit CGI script. |
4510386.cif |
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Users of the data should acknowledge the original authors of the
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