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Information card for entry 2021713
Preview
| Coordinates | 2021713.cif |
|---|---|
| Structure factors | 2021713.hkl |
| Original IUCr paper | HTML |
| Chemical name | Poly[[triaqua(μ-1,2-dioxocyclobut-3-ene-1,2-diolato)barium] monohydrate] |
|---|---|
| Formula | C4 H8 Ba O8 |
| Calculated formula | C4 H8 Ba O8 |
| SMILES | C1(=C([O-])C(=O)C1=O)[O-].[Ba]([OH2])([OH2])[OH2].O |
| Title of publication | New barium, strontium and strontium-doped barium squarates: synthesis, crystal structures and DNA/BSA binding, antioxidant and <i>in vitro</i> cytotoxicity studies |
| Authors of publication | Priya Vadhana, K. T.; Parveen, S.; Ushadevi, B.; Selvakumar, R.; Sangeetha, S.; Vairam, S. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 8 |
| a | 6.8216 ± 0.0001 Å |
| b | 8.1815 ± 0.0001 Å |
| c | 8.8083 ± 0.0001 Å |
| α | 95.146 ± 0.008° |
| β | 106.652 ± 0.008° |
| γ | 108.317 ± 0.007° |
| Cell volume | 438.3 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0309 |
| Residual factor for significantly intense reflections | 0.0249 |
| Weighted residual factors for significantly intense reflections | 0.0466 |
| Weighted residual factors for all reflections included in the refinement | 0.0486 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.136 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216917 (current) | 2019-07-10 | cif/ hkl/ Adding structures of 2021713, 2021714, 2021715 via cif-deposit CGI script. |
2021713.cif 2021713.hkl |
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Users of the data should acknowledge the original authors of the
structural data.