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Information card for entry 2108595
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| Coordinates | 2108595.cif |
|---|---|
| Structure factors | 2108595.hkl |
| Original IUCr paper | HTML |
| Formula | C34 H44 Mg N6 O10 S2 |
|---|---|
| Calculated formula | C34 H44 Mg N6 O10 S2 |
| SMILES | c12ccc(cc1nc(n12)S(Cc2ncc(c(OC)c2C)C)=[O][Mg]12([OH2])([O]=S(c1n2c2ccc(cc2n1)OC)Cc1ncc(c(OC)c1C)C)[OH2])OC.O.O |
| Title of publication | The crystal structure, morphology and mechanical properties of diaquabis(omeprazolate)magnesium dihydrate |
| Authors of publication | Abouhakim, Hanane; Nilsson Lill, Sten O.; Quayle, Michael J.; Norberg, Stefan T.; Hassanpour, Ali; Pask, Christopher M. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 2 |
| a | 17.475 ± 0.009 Å |
| b | 8.051 ± 0.002 Å |
| c | 14.19 ± 0.005 Å |
| α | 90° |
| β | 109.91 ± 0.05° |
| γ | 90° |
| Cell volume | 1877.1 ± 1.4 Å3 |
| Cell temperature | 120 ± 0.2 K |
| Ambient diffraction temperature | 120 ± 0.2 K |
| Number of distinct elements | 6 |
| 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 | 0.2299 |
| Residual factor for significantly intense reflections | 0.1496 |
| Weighted residual factors for significantly intense reflections | 0.3519 |
| Weighted residual factors for all reflections included in the refinement | 0.4164 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 249654 (current) | 2020-03-24 | cif/ hkl/ Adding structures of 2108595 via cif-deposit CGI script. |
2108595.cif 2108595.hkl |
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Users of the data should acknowledge the original authors of the
structural data.