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Information card for entry 2229175
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| Coordinates | 2229175.cif |
|---|---|
| Structure factors | 2229175.hkl |
| Original IUCr paper | HTML |
| Chemical name | propane-1,3-diyl bis(pyridine-3-carboxylate) |
|---|---|
| Formula | C15 H14 N2 O4 |
| Calculated formula | C15 H14 N2 O4 |
| SMILES | O=C(c1cccnc1)OCCCOC(=O)c1cccnc1 |
| Title of publication | A monoclinic modification of propane-1,3-diyl bis(pyridine-3-carboxylate) |
| Authors of publication | Brito, Iván; Vallejos, Javier; Cárdenas, Alejandro; López-Rodríguez, Matías; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o278 |
| a | 24.414 ± 0.003 Å |
| b | 4.8328 ± 0.0004 Å |
| c | 11.5667 ± 0.0014 Å |
| α | 90° |
| β | 100.671 ± 0.01° |
| γ | 90° |
| Cell volume | 1341.1 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0457 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.0781 |
| Weighted residual factors for all reflections included in the refinement | 0.0813 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.922 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181212 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/91. |
2229175.cif 2229175.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229175.cif 2229175.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229175.cif 2229175.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. | 2229175.cif 2229175.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229175.cif 2229175.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229175.cif 2229175.hkl |
| 12239 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 2229175 via cif-deposit CGI script. |
2229175.cif |
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Users of the data should acknowledge the original authors of the
structural data.