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Information card for entry 2233046
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| Coordinates | 2233046.cif |
|---|---|
| Structure factors | 2233046.hkl |
| Original IUCr paper | HTML |
| Common name | calcium acamprosate form B |
|---|---|
| Chemical name | poly[bis(μ~3~-4-acetamidopropanesulfonato)calcium] |
| Formula | C10 H20 Ca N2 O8 S2 |
| Calculated formula | C10 H20 Ca N2 O8 S2 |
| SMILES | S(=O)(=O)(CCCNC(=O)C)[O-].[Ca+2].N(CCCS(=O)(=O)[O-])C(=O)C |
| Title of publication | Calcium acamprosate: a triclinic polymorph |
| Authors of publication | Maccaroni, Elisabetta; Panzeri, Walter; Malpezzi, Luciana |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | m1736 - m1737 |
| a | 5.5372 ± 0.0004 Å |
| b | 8.1487 ± 0.0006 Å |
| c | 9.7578 ± 0.0007 Å |
| α | 69.159 ± 0.001° |
| β | 84.305 ± 0.002° |
| γ | 89.329 ± 0.002° |
| Cell volume | 409.31 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0388 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for significantly intense reflections | 0.0852 |
| Weighted residual factors for all reflections included in the refinement | 0.0877 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181252 (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 2/23/30. |
2233046.cif 2233046.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2233046.cif 2233046.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233046.cif 2233046.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. | 2233046.cif 2233046.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2233046.cif 2233046.hkl |
| 31941 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2233046 via cif-deposit CGI script. |
2233046.cif |
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Users of the data should acknowledge the original authors of the
structural data.