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Information card for entry 2230495
Preview
| Coordinates | 2230495.cif |
|---|---|
| Structure factors | 2230495.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diaquabis(<i>N</i>,<i>N</i>'-diethylnicotinamide-κ<i>N</i>^1^)bis(4- ethylbenzoato-κ<i>O</i>)copper(II) |
|---|---|
| Formula | C38 H50 Cu N4 O8 |
| Calculated formula | C38 H50 Cu N4 O8 |
| SMILES | [Cu](OC(=O)c1ccc(cc1)CC)(OC(=O)c1ccc(cc1)CC)([OH2])([OH2])([n]1cccc(c1)C(=O)N(CC)CC)[n]1cccc(c1)C(=O)N(CC)CC |
| Title of publication | Diaquabis(<i>N</i>,<i>N</i>'-diethylnicotinamide-κ<i>N</i>^1^)bis(4-ethylbenzoato-κ<i>O</i>)copper(II) |
| Authors of publication | Necefoğlu, Hacali; Maracı, Ali; Aktaş, Vedat; Tercan, Barış; Hökelek, Tuncer |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | m780 - m781 |
| a | 8.3607 ± 0.0002 Å |
| b | 12.4053 ± 0.0004 Å |
| c | 17.8932 ± 0.0006 Å |
| α | 90° |
| β | 98.132 ± 0.003° |
| γ | 90° |
| Cell volume | 1837.17 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0807 |
| Residual factor for significantly intense reflections | 0.0561 |
| Weighted residual factors for significantly intense reflections | 0.1175 |
| Weighted residual factors for all reflections included in the refinement | 0.1304 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181226 (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 2/23/04. |
2230495.cif 2230495.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. |
2230495.cif 2230495.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230495.cif 2230495.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. | 2230495.cif 2230495.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230495.cif 2230495.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230495.cif 2230495.hkl |
| 22487 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230495 via cif-deposit CGI script. |
2230495.cif |
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Users of the data should acknowledge the original authors of the
structural data.