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Information card for entry 2011731
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| Coordinates | 2011731.cif |
|---|---|
| Structure factors | 2011731.hkl |
| Original IUCr paper | HTML |
| Formula | C6 H6 Ba Cl2 O7 |
|---|---|
| Calculated formula | C6 H6 Ba Cl2 O7 |
| SMILES | [Ba+2].[O-]C2=C(Cl)C(=O)C([O-])=C(C2=O)Cl.O.O.O |
| Title of publication | A new polymorph of barium chloroanilate trihydrate |
| Authors of publication | Kashino, Setsuo; Ishida, Hiroyuki; Fukunaga, Takeo; Oishi, Shuji |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 1 |
| Pages of publication | 18 - 19 |
| a | 17.258 ± 0.004 Å |
| b | 17.614 ± 0.004 Å |
| c | 6.925 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2105.1 ± 0.9 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.071 |
| Residual factor for significantly intense reflections | 0.06 |
| Weighted residual factors for all reflections | 0.067 |
| Weighted residual factors for all reflections included in the refinement | 0.065 |
| Goodness-of-fit parameter for all reflections | 1.608 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.67 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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Users of the data should acknowledge the original authors of the
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