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Information card for entry 2239077
Preview
| Coordinates | 2239077.cif |
|---|---|
| Structure factors | 2239077.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Bis(<i>n</i>-dodecylammonium) bis(chloranilato)diethanolcuprate(II) |
|---|---|
| Formula | C40 H68 Cl4 Cu N2 O10 |
| Calculated formula | C40 H68 Cl4 Cu N2 O10 |
| SMILES | C12C(=C(C(=O)C(=O)C=1Cl)Cl)O[Cu]1(O2)(OC2C(=C(C(=O)C(=O)C=2Cl)Cl)O1)([OH]CC)[OH]CC.C([NH3+])CCCCCCCCCCC.C([NH3+])CCCCCCCCCCC |
| Title of publication | Bis(<i>n</i>-dodecylammonium) bis(chloranilato)diethanolcuprate(II) |
| Authors of publication | Himegi, Akiko; Kawata, Satoshi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | m63 - m64 |
| a | 9.2192 ± 0.0015 Å |
| b | 9.4791 ± 0.0013 Å |
| c | 15.162 ± 0.003 Å |
| α | 76.894 ± 0.009° |
| β | 89.133 ± 0.01° |
| γ | 63.11 ± 0.006° |
| Cell volume | 1145.1 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.0306 |
| Weighted residual factors for all reflections included in the refinement | 0.0785 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 0.71075 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. |
2239077.cif 2239077.hkl |
| 181890 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239077.cif 2239077.hkl |
| 181309 | 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 2/23/90. |
2239077.cif 2239077.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. |
2239077.cif 2239077.hkl |
| 104958 | 2014-03-11 | cif/ hkl/ Adding structures of 2239077 via cif-deposit CGI script. |
2239077.cif 2239077.hkl |
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Users of the data should acknowledge the original authors of the
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