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Information card for entry 2240360
Preview
| Coordinates | 2240360.cif |
|---|---|
| Structure factors | 2240360.hkl |
| Original IUCr paper | HTML |
| Chemical name | {1-(2,3-Dimethyl-5-oxido-1-phenyl-1<i>H</i>-pyrazol-2-ium-4-yl-κ<i>O</i>)-2-[3-methyl-5-oxo-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-4-ylidene-κ<i>O</i>]hydrazinido-κ<i>N</i>^1^}chloridocopper(II) |
|---|---|
| Formula | C21 H19 Cl Cu N6 O2 |
| Calculated formula | C21 H19 Cl Cu N6 O2 |
| SMILES | c1cc(ccc1)n1c2O[Cu]3([N](=Nc2c(n1)C)C1C(N(N(C=1C)C)c1ccccc1)=[O]3)Cl |
| Title of publication | Crystal structure of {1-(2,3-dimethyl-5-oxido-1-phenyl-1<i>H</i>-pyrazol-2-ium-4-yl-κ<i>O</i>)-2-[3-methyl-5-oxo-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-4-ylidene-κ<i>O</i>]hydrazinido-κ<i>N</i>^1^}chloridocopper(II) from laboratory X-ray powder data |
| Authors of publication | Kovalchukova, Olga; Nguen, Van; Strashnova, Svetlana; Kuznetsov, Dmitry; Berikashvili, Teimuraz |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | 124 - 127 |
| a | 15.152 ± 0.0018 Å |
| b | 22.1306 ± 0.0017 Å |
| c | 6.731 ± 0.0014 Å |
| α | 90° |
| β | 101.8 ± 0.02° |
| γ | 90° |
| Cell volume | 2209.4 ± 0.6 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Goodness-of-fit parameter for all reflections | 1.317 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.54059 Å |
| Diffraction radiation type | CuKα~1~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181903 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/03 |
2240360.cif 2240360.hkl |
| 181323 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/03. |
2240360.cif 2240360.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240360.cif 2240360.hkl |
| 129352 | 2015-01-04 | cif/ hkl/ Adding structures of 2240360 via cif-deposit CGI script. |
2240360.cif 2240360.hkl |
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Users of the data should acknowledge the original authors of the
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