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Information card for entry 2238200
Preview
| Coordinates | 2238200.cif |
|---|---|
| Structure factors | 2238200.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[1-(2,3-dimethylphenyl)piperazine-1,4-diium] bis(oxonium) cyclohexaphosphate dihydrate |
|---|---|
| Formula | C24 H50 N4 O22 P6 |
| Calculated formula | C24 H50 N4 O22 P6 |
| SMILES | C1C[NH+](CC[NH2+]1)c1cccc(c1C)C.O=P1([O-])OP(=O)(OP(=O)(OP(=O)([O-])OP(=O)(OP(=O)(O1)[O-])[O-])[O-])[O-].O.[OH3+].C1C[NH+](CC[NH2+]1)c1c(c(ccc1)C)C.O.[OH3+] |
| Title of publication | Bis[1-(2,3-dimethylphenyl)piperazine-1,4-diium] bis(oxonium) cyclohexaphosphate dihydrate |
| Authors of publication | Ameur, Iness; Abid, Sonia; Al-Deyab, Salem S; Rzaigui, Mohamed |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1145 - o1146 |
| a | 8.63 ± 0.006 Å |
| b | 14.495 ± 0.004 Å |
| c | 17.072 ± 0.003 Å |
| α | 90° |
| β | 114.93 ± 0.04° |
| γ | 90° |
| Cell volume | 1936.6 ± 1.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1224 |
| Residual factor for significantly intense reflections | 0.0549 |
| Weighted residual factors for significantly intense reflections | 0.126 |
| Weighted residual factors for all reflections included in the refinement | 0.1516 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.993 |
| Diffraction radiation wavelength | 0.56085 Å |
| Diffraction radiation type | AgKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181304 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/82. |
2238200.cif 2238200.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238200.cif 2238200.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238200.cif 2238200.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238200.cif 2238200.hkl |
| 87447 | 2013-08-27 | cif/ Adding structures of 2238200 via cif-deposit CGI script. |
2238200.cif |
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Users of the data should acknowledge the original authors of the
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