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Information card for entry 2236484
Preview
| Coordinates | 2236484.cif |
|---|---|
| Structure factors | 2236484.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(3-methylbenzoato- κ^2^<i>O</i>,<i>O</i>')zinc 3-methylbenzoate–3-methylbenzoic acid–water (1/1/2) |
|---|---|
| Formula | C44 H42 N4 O8 Zn |
| Calculated formula | C44 H42 N4 O8 Zn |
| SMILES | [Zn]123([O]=C(O1)c1cccc(c1)C)([n]1ccccc1c1[n]2cccc1)[n]1ccccc1c1[n]3cccc1.O=C(O)c1cccc(c1)C.[O-]C(=O)c1cccc(c1)C.O.O |
| Title of publication | Bis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(3-methylbenzoato-κ^2^<i>O</i>,<i>O</i>')zinc 3-methylbenzoate–3-methylbenzoic acid–water (1/1/2) |
| Authors of publication | Ye, Qiu-qi; Qi, Jin-li; Lin, Jian-li |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | m1156 - m1157 |
| a | 12.69 ± 0.003 Å |
| b | 13.632 ± 0.003 Å |
| c | 14.493 ± 0.003 Å |
| α | 96.87 ± 0.03° |
| β | 115.47 ± 0.03° |
| γ | 110.96 ± 0.03° |
| Cell volume | 1999.4 ± 1.3 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 | 0.0858 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.0946 |
| Weighted residual factors for all reflections included in the refinement | 0.1468 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.137 |
| 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. |
2236484.cif 2236484.hkl |
| 181286 | 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 2/23/64. |
2236484.cif 2236484.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. |
2236484.cif 2236484.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236484.cif 2236484.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. | 2236484.cif 2236484.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. |
2236484.cif 2236484.hkl |
| 70060 | 2012-12-21 | cif/ Adding structures of 2236484 via cif-deposit CGI script. |
2236484.cif |
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Users of the data should acknowledge the original authors of the
structural data.