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Information card for entry 2236418
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| Coordinates | 2236418.cif |
|---|---|
| Structure factors | 2236418.hkl |
| Original IUCr paper | HTML |
| Common name | [Bis(5-methoxysalicylidene)-2,2-dimethyl-1,3-propane]copper(II) hydrate |
|---|---|
| Chemical name | {4,4'-Dimethoxy-2,2'-[2,2-dimethylpropane-1,3- diylbis(nitrilomethanylylidene)]diphenolato}copper(II) monohydrate |
| Formula | C21 H26 Cu N2 O5 |
| Calculated formula | C21 H26 Cu N2 O5 |
| SMILES | c12ccc(cc1C=[N]1CC(C)(C[N]3[Cu]1(O2)Oc1ccc(cc1C=3)OC)C)OC.O |
| Title of publication | {4,4'-Dimethoxy-2,2'-[2,2-dimethylpropane-1,3-diylbis(nitrilomethanylylidene)]diphenolato}copper(II) monohydrate |
| Authors of publication | Ganji, Fatemeh; Kargar, Hadi; Kia, Reza; Mirkhani, Valiollah; Tahir, Muhammad Nawaz |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | m1255 |
| a | 20.567 ± 0.002 Å |
| b | 12.2647 ± 0.0014 Å |
| c | 8.4287 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2126.1 ± 0.4 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.1608 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.1047 |
| Weighted residual factors for all reflections included in the refinement | 0.1399 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.984 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181286 (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 2/23/64. |
2236418.cif 2236418.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. |
2236418.cif 2236418.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236418.cif 2236418.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. | 2236418.cif 2236418.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236418.cif 2236418.hkl |
| 69988 | 2012-12-21 | cif/ Adding structures of 2236418 via cif-deposit CGI script. |
2236418.cif |
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Users of the data should acknowledge the original authors of the
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