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Information card for entry 2231893
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| Coordinates | 2231893.cif |
|---|---|
| Structure factors | 2231893.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4,4'-[<i>p</i>-Phenylenebis(oxy)]dibutanoic acid |
|---|---|
| Formula | C14 H18 O6 |
| Calculated formula | C14 H18 O6 |
| SMILES | OC(=O)CCCOc1ccc(cc1)OCCCC(=O)O |
| Title of publication | 4,4'-[<i>p</i>-Phenylenebis(oxy)]dibutanoic acid |
| Authors of publication | Li, Zhi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2654 |
| a | 4.8389 ± 0.0011 Å |
| b | 6.63 ± 0.0015 Å |
| c | 11.406 ± 0.003 Å |
| α | 83.067 ± 0.005° |
| β | 81.249 ± 0.005° |
| γ | 71.095 ± 0.004° |
| Cell volume | 341.16 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0558 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.1475 |
| Weighted residual factors for all reflections included in the refinement | 0.1624 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181240 (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 2/23/18. |
2231893.cif 2231893.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. |
2231893.cif 2231893.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231893.cif 2231893.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. | 2231893.cif 2231893.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2231893.cif 2231893.hkl |
| 29152 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2231893 via cif-deposit CGI script. |
2231893.cif |
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Users of the data should acknowledge the original authors of the
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