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Information card for entry 2018939
Preview
| Coordinates | 2018939.cif |
|---|---|
| Structure factors | 2018939.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Diaqua(<i>N</i>,<i>N</i>'-dimethylformamide-κ<i>O</i>)bis[2-(diphenylphosphoryl)benzoato-κ<i>O</i>]copper(II) |
|---|---|
| Formula | C41 H39 Cu N O9 P2 |
| Calculated formula | C41 H39 Cu N O9 P2 |
| Title of publication | A square-pyramidal copper(II) complex with strong intramolecular hydrogen bonds: diaqua(<i>N</i>,<i>N</i>'-dimethylformamide-κ<i>O</i>)bis[2-(diphenylphosphoryl)benzoato-κ<i>O</i>]copper(II) |
| Authors of publication | Zhou, Mengbo; Song, Li; Niu, Feng; Shu, Kangying; Chai, Wenxiang |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | 463 - 466 |
| a | 19.0469 ± 0.0011 Å |
| b | 8.7313 ± 0.0004 Å |
| c | 23.608 ± 0.0015 Å |
| α | 90° |
| β | 100.45 ± 0.006° |
| γ | 90° |
| Cell volume | 3861 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0603 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.085 |
| Weighted residual factors for all reflections included in the refinement | 0.092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2018939.cif 2018939.hkl |
| 180858 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/89. |
2018939.cif 2018939.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018939.cif 2018939.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2018939.cif 2018939.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2018939.cif 2018939.hkl |
| 86417 | 2013-07-11 | cif/ Adding structures of 2018939 via cif-deposit CGI script. |
2018939.cif |
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Users of the data should acknowledge the original authors of the
structural data.