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Information card for entry 2018925
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| Coordinates | 2018925.cif |
|---|---|
| Structure factors | 2018925.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis{(<i>E</i>,<i>E</i>)-3,5-bis[4-(diethylamino)benzylidene]-4-oxopiperidinium} decanedioate |
|---|---|
| Formula | C64 H88 N6 O6 |
| Calculated formula | C64 H88 N6 O6 |
| SMILES | C1/C(=C\c2ccc(N(CC)CC)cc2)C(=O)C(=C\c2ccc(cc2)N(CC)CC)\C[NH2+]1.O=C([O-])CCCCCCCCC(=O)[O-].C1C(=C\c2ccc(N(CC)CC)cc2)/C(=O)/C(=C/c2ccc(N(CC)CC)cc2)C[NH2+]1 |
| Title of publication | Supramolecular synthesis based on piperidone derivatives and pharmaceutically acceptable co-formers |
| Authors of publication | Sandhu, Bhupinder; Draguta, Sergiu; Kinnibrugh, Tiffany L.; Khrustalev, Victor N.; Timofeeva, Tatiana V. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | 421 - 427 |
| a | 8.2905 ± 0.0008 Å |
| b | 12.7532 ± 0.0013 Å |
| c | 14.0762 ± 0.0014 Å |
| α | 87.076 ± 0.002° |
| β | 77.516 ± 0.002° |
| γ | 78.66 ± 0.002° |
| Cell volume | 1424.7 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.07 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1089 |
| Weighted residual factors for all reflections included in the refinement | 0.1178 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180858 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/89. |
2018925.cif 2018925.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018925.cif 2018925.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. |
2018925.cif 2018925.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2018925.cif 2018925.hkl |
| 85443 | 2013-05-07 | cif/ Adding structures of 2018923, 2018924, 2018925 via cif-deposit CGI script. |
2018925.cif |
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Users of the data should acknowledge the original authors of the
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