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Information card for entry 2235935
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| Coordinates | 2235935.cif |
|---|---|
| Structure factors | 2235935.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | gallic acid-4,4'-<i>trans</i>-azo-dipyridine methanol solvate |
|---|---|
| Chemical name | 1,2-Bis(pyridin-4-yl)diazene–3,4,5-trihydroxybenzoic acid–methanol (3/2/2) |
| Formula | C46 H44 N12 O12 |
| Calculated formula | C46 H44 N12 O12 |
| SMILES | n1ccc(cc1)/N=N/c1ccncc1.n1ccc(cc1)/N=N/c1ccncc1.n1ccc(cc1)/N=N/c1ccncc1.OC(=O)c1cc(O)c(c(c1)O)O.OC(=O)c1cc(O)c(c(c1)O)O.CO.CO |
| Title of publication | 1,2-Bis(pyridin-4-yl)diazene–3,4,5-trihydroxybenzoic acid–methanol (3/2/2) |
| Authors of publication | Rusu, Elena; Shova, Sergiu; Rusu, Gheorghe |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2436 |
| a | 13.555 ± 0.005 Å |
| b | 11.711 ± 0.005 Å |
| c | 14.213 ± 0.005 Å |
| α | 90° |
| β | 93.427 ± 0.005° |
| γ | 90° |
| Cell volume | 2252.2 ± 1.5 Å3 |
| Cell temperature | 200 ± 0.1 K |
| Ambient diffraction temperature | 200 ± 0.1 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 | 0.0859 |
| Residual factor for significantly intense reflections | 0.0549 |
| Weighted residual factors for significantly intense reflections | 0.1103 |
| Weighted residual factors for all reflections included in the refinement | 0.1243 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.7107 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. |
2235935.cif 2235935.hkl |
| 181281 | 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 2/23/59. |
2235935.cif 2235935.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. |
2235935.cif 2235935.hkl |
| 171653 | 2015-12-20 | cod/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries in ranges 1, 2, 4. |
2235935.cif 2235935.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235935.cif 2235935.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. | 2235935.cif 2235935.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235935.cif 2235935.hkl |
| 66017 | 2012-09-06 | cif/ Adding structures of 2235935 via cif-deposit CGI script. |
2235935.cif |
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Users of the data should acknowledge the original authors of the
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