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Information card for entry 2232083
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| Coordinates | 2232083.cif |
|---|---|
| Structure factors | 2232083.hkl |
| Original IUCr paper | HTML |
| Chemical name | Piperazine-1,4-diium naphthalene-1,5-disulfonate |
|---|---|
| Formula | C14 H18 N2 O6 S2 |
| Calculated formula | C14 H18 N2 O6 S2 |
| SMILES | C1[NH2+]CC[NH2+]C1.c1c(S(=O)(=O)[O-])c2c(c(ccc2)S(=O)(=O)[O-])cc1 |
| Title of publication | Piperazine-1,4-diium naphthalene-1,5-disulfonate |
| Authors of publication | Wei, Bin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2811 |
| a | 11.997 ± 0.002 Å |
| b | 7.2959 ± 0.0015 Å |
| c | 9.1453 ± 0.0018 Å |
| α | 90° |
| β | 96 ± 0.03° |
| γ | 90° |
| Cell volume | 796.1 ± 0.3 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 | 0.0396 |
| Residual factor for significantly intense reflections | 0.0342 |
| Weighted residual factors for significantly intense reflections | 0.085 |
| Weighted residual factors for all reflections included in the refinement | 0.0875 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181242 (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 2/23/20. |
2232083.cif 2232083.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. |
2232083.cif 2232083.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232083.cif 2232083.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2232083.cif 2232083.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2232083.cif 2232083.hkl |
| 29377 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232083 via cif-deposit CGI script. |
2232083.cif |
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Users of the data should acknowledge the original authors of the
structural data.