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Information card for entry 2229389
Preview
| Coordinates | 2229389.cif |
|---|---|
| Structure factors | 2229389.hkl |
| Original IUCr paper | HTML |
| Common name | 5-Fluoroisophthalic acid |
|---|---|
| Chemical name | 5-fluorobenzene-1,3-dicarboxylic acid |
| Formula | C8 H5 F O4 |
| Calculated formula | C8 H5 F O4 |
| SMILES | Fc1cc(cc(c1)C(=O)O)C(=O)O |
| Title of publication | 5-Fluoroisophthalic acid |
| Authors of publication | Mi, Jin-Ling; Chen, Le; He, Ming-Yang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o590 |
| a | 3.7736 ± 0.0008 Å |
| b | 16.292 ± 0.004 Å |
| c | 6.2753 ± 0.0014 Å |
| α | 90° |
| β | 91.871 ± 0.005° |
| γ | 90° |
| Cell volume | 385.6 ± 0.15 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.0482 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.1477 |
| Weighted residual factors for all reflections included in the refinement | 0.1608 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181214 (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 2/22/93. |
2229389.cif 2229389.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. |
2229389.cif 2229389.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229389.cif 2229389.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. | 2229389.cif 2229389.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229389.cif 2229389.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229389.cif 2229389.hkl |
| 17441 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229389 via cif-deposit CGI script. |
2229389.cif |
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