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Information card for entry 2235404
Preview
| Coordinates | 2235404.cif |
|---|---|
| Structure factors | 2235404.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(dimethylammonium) 3,3'-dicarboxy-5,5'-(5,7,12,14-tetraoxo-6,13- diazatetracyclo[6.6.2.0^4,16^.0^11,15^]hexadeca-1,3,8,10,15-pentaene- 6,13-diyl)dibenzoate dihydrate |
|---|---|
| Formula | C34 H32 N4 O14 |
| Calculated formula | C34 H32 N4 O14 |
| Title of publication | Bis(dimethylammonium) 3,3'-dicarboxy-5,5'-(5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.0^4,16^.0^11,15^]hexadeca-1,3,8,10,15-pentaene-6,13-diyl)dibenzoate dihydrate |
| Authors of publication | Xu, Lan-Ping; Qin, Lan; Han, Lei |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2174 - o2175 |
| a | 10.428 ± 0.013 Å |
| b | 8.651 ± 0.01 Å |
| c | 18.4 ± 0.02 Å |
| α | 90° |
| β | 91.956 ± 0.016° |
| γ | 90° |
| Cell volume | 1659 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1223 |
| Residual factor for significantly intense reflections | 0.0806 |
| Weighted residual factors for significantly intense reflections | 0.2226 |
| Weighted residual factors for all reflections included in the refinement | 0.2657 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181276 (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 2/23/54. |
2235404.cif 2235404.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. |
2235404.cif 2235404.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235404.cif 2235404.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. | 2235404.cif 2235404.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235404.cif 2235404.hkl |
| 63865 | 2012-08-10 | cif/ Adding structures of 2235404 via cif-deposit CGI script. |
2235404.cif |
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Users of the data should acknowledge the original authors of the
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