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Information card for entry 4316755
Preview
| Coordinates | 4316755.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Ammonium 2,3,5,6-tetrafluoro benzoate . 2,3,5,6-tetrafluoro benzoic acid |
|---|---|
| Formula | C14 H7 F8 N O4 |
| Calculated formula | C14 H7 F8 N O4 |
| SMILES | C(=O)(c1c(c(cc(c1F)F)F)F)O.C(=O)(c1c(c(cc(c1F)F)F)F)[O-].[NH4+] |
| Title of publication | Optimized Synthesis of Tetrafluoroterephthalic Acid: A Versatile Linking Ligand for the Construction of New Coordination Polymers and Metal-Organic Frameworks |
| Authors of publication | Andreas Orthaber; Christiane Seidel; Ferdinand Belaj; Jörg H. Albering; Rudolf Pietschnig; Uwe Ruschewitz |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 9350 - 9357 |
| a | 6.5616 ± 0.0003 Å |
| b | 7.2376 ± 0.0004 Å |
| c | 30.4423 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1445.71 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0482 |
| Residual factor for significantly intense reflections | 0.0309 |
| Weighted residual factors for significantly intense reflections | 0.0715 |
| Weighted residual factors for all reflections included in the refinement | 0.0808 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4316755.cif |
| 179247 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/67. |
4316755.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4316755.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4316755.cif |
| 10261 | 2011-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4316755 via cif-deposit CGI script. |
4316755.cif |
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