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Information card for entry 2238398
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| Coordinates | 2238398.cif |
|---|---|
| Structure factors | 2238398.hkl |
| Original IUCr paper | HTML |
| Chemical name | (Azido-κ<i>N</i>){(<i>E</i>)-2-[1-(pyridin-2-yl)ethylideneamino]phenolato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>}copper(II) |
|---|---|
| Formula | C13 H11 Cu N5 O |
| Calculated formula | C13 H11 Cu N5 O |
| SMILES | c1ccc2c(c1)O[Cu]1([N]2=C(c2cccc[n]12)C)N=N#N |
| Title of publication | (Azido-κ<i>N</i>){(<i>E</i>)-2-[1-(pyridin-2-yl)ethylideneamino]phenolato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>}copper(II) |
| Authors of publication | Datta, Amitabha; Clegg, Jack K.; Huang, Jui-Hsien; Sheu, Shiann-Cherng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | m468 |
| a | 6.5881 ± 0.0003 Å |
| b | 10.1576 ± 0.0003 Å |
| c | 18.3884 ± 0.0007 Å |
| α | 90° |
| β | 92.81 ± 0.003° |
| γ | 90° |
| Cell volume | 1229.06 ± 0.08 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0341 |
| Residual factor for significantly intense reflections | 0.0319 |
| Weighted residual factors for significantly intense reflections | 0.0895 |
| Weighted residual factors for all reflections included in the refinement | 0.0923 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181305 (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 2/23/83. |
2238398.cif 2238398.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. |
2238398.cif 2238398.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238398.cif 2238398.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238398.cif 2238398.hkl |
| 88243 | 2013-09-04 | cif/ Adding structures of 2238398 via cif-deposit CGI script. |
2238398.cif |
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