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Information card for entry 2232149
Preview
| Coordinates | 2232149.cif |
|---|---|
| Structure factors | 2232149.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Aqua(4,4'-bipyridine-κ<i>N</i>)bis(1,4-dioxo-1,4-dihydronaphthalen-2-olato- κ^2^<i>O</i>^1^,<i>O</i>^2^)zinc 4,4'-bipyridine monosolvate dihydrate |
|---|---|
| Formula | C40 H32 N4 O9 Zn |
| Calculated formula | C40 H32 N4 O9 Zn |
| SMILES | [Zn]12([O]=C3C(O2)=CC(=O)c2ccccc32)([O]=C2C(O1)=CC(=O)c1ccccc21)([OH2])[n]1ccc(cc1)c1ccncc1.n1ccc(cc1)c1ccncc1.O.O |
| Title of publication | Aqua(4,4'-bipyridine-κ<i>N</i>)bis(1,4-dioxo-1,4-dihydronaphthalen-2-olato-κ^2^<i>O</i>^1^,<i>O</i>^2^)zinc 4,4'-bipyridine monosolvate dihydrate |
| Authors of publication | Silva, Marcos M. P.; Carvalho, Lucas J.; Lanznaster, Maurício; Resende, Jackson A. L. C. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | m1489 - m1490 |
| a | 8.1448 ± 0.0016 Å |
| b | 14.179 ± 0.003 Å |
| c | 15.91 ± 0.003 Å |
| α | 73.9 ± 0.03° |
| β | 88.59 ± 0.03° |
| γ | 89.53 ± 0.03° |
| Cell volume | 1764.8 ± 0.7 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 | 0.1051 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for all reflections included in the refinement | 0.0886 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.91 |
| 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. |
2232149.cif 2232149.hkl |
| 181243 | 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 2/23/21. |
2232149.cif 2232149.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. |
2232149.cif 2232149.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232149.cif 2232149.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. | 2232149.cif 2232149.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232149.cif 2232149.hkl |
| 30791 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232149 via cif-deposit CGI script. |
2232149.cif |
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