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Information card for entry 2235621
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| Coordinates | 2235621.cif |
|---|---|
| Structure factors | 2235621.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | butane-1,4-diyl dinicotinate |
|---|---|
| Chemical name | Butane-1,4-diyl bis(pyridine-3-carboxylate) |
| Formula | C16 H16 N2 O4 |
| Calculated formula | C16 H16 N2 O4 |
| SMILES | O=C(c1cccnc1)OCCCCOC(=O)c1cccnc1 |
| Title of publication | Butane-1,4-diyl bis(pyridine-3-carboxylate) |
| Authors of publication | Vallejos, Javier; Brito, Iván; Cárdenas, Alejandro; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2007 |
| a | 6.7186 ± 0.001 Å |
| b | 7.6942 ± 0.0012 Å |
| c | 8.2462 ± 0.0013 Å |
| α | 65.29 ± 0.011° |
| β | 75.499 ± 0.012° |
| γ | 68.207 ± 0.011° |
| Cell volume | 357.28 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0465 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.0871 |
| Weighted residual factors for all reflections included in the refinement | 0.0903 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.132 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235621.cif 2235621.hkl |
| 181278 | 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 2/23/56. |
2235621.cif 2235621.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. |
2235621.cif 2235621.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235621.cif 2235621.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. | 2235621.cif 2235621.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235621.cif 2235621.hkl |
| 64094 | 2012-08-11 | cif/ Adding structures of 2235621 via cif-deposit CGI script. |
2235621.cif |
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Users of the data should acknowledge the original authors of the
structural data.