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Information card for entry 2236069
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| Coordinates | 2236069.cif |
|---|---|
| Structure factors | 2236069.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Hexakis(propylammonium) benzene-1,2,4,5-tetracarboxylate 2,5-dicarboxybenzene-1,4-carboxylate tetrahydrate |
|---|---|
| Formula | C38 H74 N6 O20 |
| Calculated formula | C38 H74 N6 O20 |
| Title of publication | Hexakis(propylammonium) benzene-1,2,4,5-tetracarboxylate 2,5-dicarboxybenzene-1,4-carboxylate tetrahydrate |
| Authors of publication | Khorasani, Sanaz; Fernandes, Manuel A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o2807 |
| a | 9.9826 ± 0.0002 Å |
| b | 11.0994 ± 0.0002 Å |
| c | 12.4453 ± 0.0002 Å |
| α | 107.461 ± 0.001° |
| β | 90.062 ± 0.001° |
| γ | 105.721 ± 0.001° |
| Cell volume | 1261.1 ± 0.04 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0529 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.1118 |
| Weighted residual factors for all reflections included in the refinement | 0.1183 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2236069.cif 2236069.hkl |
| 181282 | 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 2/23/60. |
2236069.cif 2236069.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. |
2236069.cif 2236069.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236069.cif 2236069.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. | 2236069.cif 2236069.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236069.cif 2236069.hkl |
| 69608 | 2012-12-21 | cif/ Adding structures of 2236069 via cif-deposit CGI script. |
2236069.cif |
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Users of the data should acknowledge the original authors of the
structural data.