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Information card for entry 7015131
Preview
| Coordinates | 7015131.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C6 H12 Cu F4 O12 S2 |
|---|---|
| Calculated formula | C6 H12 Cu F4 O12 S2 |
| SMILES | c1(c(F)c(c(c(c1F)F)S(=O)(=O)[O-])F)S(=O)(=O)[O-].[OH2][Cu]([OH2])([OH2])([OH2])([OH2])[OH2] |
| Title of publication | para-Benzene disulfonic acid and its tetrachloro and tetrafluoro derivatives–studies towards polyhalogenated metal-organic-frameworks with sulfo analogues of terephthalic acid. |
| Authors of publication | Muesmann, Thomas W. T.; Zitzer, Christina; Mietrach, Andrea; Klüner, Thorsten; Christoffers, Jens; Wickleder, Mathias S. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 13 |
| Pages of publication | 3128 - 3141 |
| a | 5.1045 ± 0.0002 Å |
| b | 7.4468 ± 0.0003 Å |
| c | 10.7777 ± 0.0004 Å |
| α | 85.627 ± 0.002° |
| β | 77.449 ± 0.002° |
| γ | 76.015 ± 0.002° |
| Cell volume | 387.92 ± 0.03 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0336 |
| Residual factor for significantly intense reflections | 0.0265 |
| Weighted residual factors for significantly intense reflections | 0.0746 |
| Weighted residual factors for all reflections included in the refinement | 0.077 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7015131.cif |
| 179855 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/51. |
7015131.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7015131.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7015131.cif |
| 21069 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7015126, 7015127, 7015128, 7015129, 7015130, 7015131 via cif-deposit CGI script. |
7015131.cif |
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