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Information card for entry 2241503
Preview
| Coordinates | 2241503.cif |
|---|---|
| Structure factors | 2241503.hkl |
| Original IUCr paper | HTML |
| Chemical name | Piperazine-1,4-diium bis(4-aminobenzenesulfonate) |
|---|---|
| Formula | C16 H24 N4 O6 S2 |
| Calculated formula | C16 H24 N4 O6 S2 |
| SMILES | c1(ccc(cc1)S(=O)(=O)[O-])N.C1[NH2+]CC[NH2+]C1.c1(ccc(cc1)S(=O)(=O)[O-])N |
| Title of publication | Crystal structure of piperazine-1,4-diium bis(4-aminobenzenesulfonate) |
| Authors of publication | Kumar, K. Sathesh; Ranjith, S.; Sudhakar, S.; Srinivasan, P.; Ponnuswamy, M. N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o1084 - o1085 |
| a | 10.1709 ± 0.0004 Å |
| b | 8.4461 ± 0.0003 Å |
| c | 21.5569 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1851.83 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.056 |
| Residual factor for significantly intense reflections | 0.0384 |
| Weighted residual factors for significantly intense reflections | 0.0933 |
| Weighted residual factors for all reflections included in the refinement | 0.1068 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181916 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15. |
2241503.cif 2241503.hkl |
| 174756 | 2016-01-22 | cif/ hkl/ Adding structures of 2241503 via cif-deposit CGI script. |
2241503.cif 2241503.hkl |
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public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.