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Information card for entry 2232586
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| Coordinates | 2232586.cif |
|---|---|
| Structure factors | 2232586.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(3-methylanilinium) sulfate |
|---|---|
| Formula | C14 H20 N2 O4 S |
| Calculated formula | C14 H20 N2 O4 S |
| SMILES | c1(cccc(c1)C)[NH3+].[O-]S(=O)(=O)[O-].c1(cccc(c1)C)[NH3+] |
| Title of publication | Bis(3-methylanilinium) sulfate |
| Authors of publication | Rademeyer, M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3172 |
| a | 17.2168 ± 0.0008 Å |
| b | 15.0298 ± 0.0007 Å |
| c | 6.1283 ± 0.0003 Å |
| α | 90° |
| β | 110.819 ± 0.003° |
| γ | 90° |
| Cell volume | 1482.25 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.062 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.1109 |
| Weighted residual factors for all reflections included in the refinement | 0.1348 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181247 (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 2/23/25. |
2232586.cif 2232586.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. |
2232586.cif 2232586.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232586.cif 2232586.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. | 2232586.cif 2232586.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232586.cif 2232586.hkl |
| 31459 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232586 via cif-deposit CGI script. |
2232586.cif |
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Users of the data should acknowledge the original authors of the
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