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Information card for entry 2235913
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| Coordinates | 2235913.cif |
|---|---|
| Structure factors | 2235913.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | [Bis(5-chlorosalicylidene)-2,2-dimethyl-1,3-propane]copper(II) |
|---|---|
| Chemical name | {4,4'-Dichloro-2,2'-[2,2-dimethylpropane-1,3- diylbis(nitrilomethanylylidene)]diphenolato}copper(II) |
| Formula | C19 H18 Cl2 Cu N2 O2 |
| Calculated formula | C19 H18 Cl2 Cu N2 O2 |
| SMILES | [Cu]123Oc4ccc(Cl)cc4C=[N]2CC(C[N]3=Cc2cc(Cl)ccc2O1)(C)C |
| Title of publication | {4,4'-Dichloro-2,2'-[2,2-dimethylpropane-1,3-diylbis(nitrilomethanylylidene)]diphenolato}copper(II) |
| Authors of publication | Kargar, Hadi; Kia, Reza; Ganji, Fatemeh; Mirkhani, Valiollah |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | m1135 |
| a | 9.4213 ± 0.0012 Å |
| b | 9.5718 ± 0.0013 Å |
| c | 11.4392 ± 0.0015 Å |
| α | 74.478 ± 0.01° |
| β | 78.635 ± 0.01° |
| γ | 73.339 ± 0.01° |
| Cell volume | 944.1 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 all reflections | 0.0607 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.0913 |
| Weighted residual factors for all reflections included in the refinement | 0.0975 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| 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. |
2235913.cif 2235913.hkl |
| 181281 | 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 2/23/59. |
2235913.cif 2235913.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. |
2235913.cif 2235913.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235913.cif 2235913.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. | 2235913.cif 2235913.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235913.cif 2235913.hkl |
| 65994 | 2012-09-06 | cif/ Adding structures of 2235913 via cif-deposit CGI script. |
2235913.cif |
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Users of the data should acknowledge the original authors of the
structural data.