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Information card for entry 2240040
Preview
| Coordinates | 2240040.cif |
|---|---|
| Structure factors | 2240040.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | [Propane-1,3-diylbis(piperidine-4,1-diyl)]bis[(pyridin-4-yl)methanone]–isophthalic acid (1/1) |
|---|---|
| Formula | C33 H38 N4 O6 |
| Calculated formula | C33 H38 N4 O6 |
| SMILES | O=C(N1CCC(CC1)CCCC1CCN(CC1)C(=O)c1ccncc1)c1ccncc1.OC(=O)c1cccc(c1)C(=O)O |
| Title of publication | Crystal structure of [propane-1,3-diylbis(piperidine-4,1-diyl)]bis[(pyridin-4-yl)methanone]–isophthalic acid (1/1) |
| Authors of publication | Murray, Nathan H.; Biros, Shannon M.; LaDuca, Robert L. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | 298 - 300 |
| a | 6.5224 ± 0.0014 Å |
| b | 15.216 ± 0.003 Å |
| c | 29.934 ± 0.006 Å |
| α | 90° |
| β | 94.296 ± 0.003° |
| γ | 90° |
| Cell volume | 2962.4 ± 1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 4 |
| 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 | 0.1012 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.0915 |
| Weighted residual factors for all reflections included in the refinement | 0.1096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240040.cif 2240040.hkl |
| 181900 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240040.cif 2240040.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240040.cif 2240040.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240040.cif 2240040.hkl |
| 124566 | 2014-10-05 | cif/ hkl/ Adding structures of 2240040 via cif-deposit CGI script. |
2240040.cif 2240040.hkl |
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Users of the data should acknowledge the original authors of the
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