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Information card for entry 2234851
Preview
| Coordinates | 2234851.cif |
|---|---|
| Structure factors | 2234851.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-{[4'-(1<i>H</i>-1,2,4-Triazol-2-ium-1-ylmethyl)biphenyl-4-yl]methyl}- 1<i>H</i>-1,2,4-triazol-2-ium bis(3-carboxy-5-iodobenzoate)–5-iodobenzene-3,5-dicarboxylic acid–water (1/2/2) |
|---|---|
| Formula | C50 H40 I4 N6 O18 |
| Calculated formula | C50 H40 I4 N6 O18 |
| SMILES | Ic1cc(cc(C(=O)O)c1)C(=O)O.Ic1cc(cc(C(=O)O)c1)C(=O)[O-].n1([nH+]cnc1)Cc1ccc(cc1)c1ccc(Cn2[nH+]cnc2)cc1.O.C(=O)(c1cc(cc(c1)I)C(=O)O)O.C(=O)(O)c1cc(cc(I)c1)C(=O)[O-].O |
| Title of publication | 1-{[4'-(1<i>H</i>-1,2,4-Triazol-2-ium-1-ylmethyl)biphenyl-4-yl]methyl}-1<i>H</i>-1,2,4-triazol-2-ium bis(3-carboxy-5-iodobenzoate)–5-iodobenzene-3,5-dicarboxylic acid–water (1/2/2) |
| Authors of publication | Zhang, Kou-Lin; Deng, Ye; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1362 |
| a | 8.262 ± 0.0009 Å |
| b | 9.6859 ± 0.001 Å |
| c | 18.661 ± 0.002 Å |
| α | 85.413 ± 0.001° |
| β | 89.262 ± 0.001° |
| γ | 65.084 ± 0.001° |
| Cell volume | 1349.7 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0603 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.104 |
| Weighted residual factors for all reflections included in the refinement | 0.1162 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2234851.cif 2234851.hkl |
| 181270 | 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 2/23/48. |
2234851.cif 2234851.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. |
2234851.cif 2234851.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234851.cif 2234851.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. | 2234851.cif 2234851.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234851.cif 2234851.hkl |
| 60357 | 2012-06-14 | cif/ Adding structures of 2234851 via cif-deposit CGI script. |
2234851.cif |
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Users of the data should acknowledge the original authors of the
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