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Information card for entry 2233128
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| Coordinates | 2233128.cif |
|---|---|
| Structure factors | 2233128.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(3-hydroxypropanaminium) naphthalene-1,5-disulfonate |
|---|---|
| Formula | C16 H26 N2 O8 S2 |
| Calculated formula | C16 H26 N2 O8 S2 |
| SMILES | c1cc(c2c(c(ccc2)S(=O)(=O)[O-])c1)S(=O)(=O)[O-].C([NH3+])CCO.C(CCO)[NH3+] |
| Title of publication | Bis(3-hydroxypropanaminium) naphthalene-1,5-disulfonate |
| Authors of publication | Jin, Yu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o212 |
| a | 10.004 ± 0.002 Å |
| b | 8.8311 ± 0.0018 Å |
| c | 11.183 ± 0.002 Å |
| α | 90° |
| β | 92.79 ± 0.03° |
| γ | 90° |
| Cell volume | 986.8 ± 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 | 0.0562 |
| Residual factor for significantly intense reflections | 0.0539 |
| Weighted residual factors for significantly intense reflections | 0.1542 |
| Weighted residual factors for all reflections included in the refinement | 0.156 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181253 (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 2/23/31. |
2233128.cif 2233128.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. |
2233128.cif 2233128.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233128.cif 2233128.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. | 2233128.cif 2233128.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233128.cif 2233128.hkl |
| 32184 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233128 via cif-deposit CGI script. |
2233128.cif |
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Users of the data should acknowledge the original authors of the
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