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Information card for entry 2236725
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| Coordinates | 2236725.cif |
|---|---|
| Structure factors | 2236725.hkl |
| Original IUCr paper | HTML |
| Chemical name | {2-[(2-Carbamoylhydrazin-1-ylidene)methyl-κ^2^<i>N</i>^1^,<i>O</i>]- 5-methoxyphenolato-κ<i>O</i>^1^}chloridocopper(II) |
|---|---|
| Formula | C9 H10 Cl Cu N3 O3 |
| Calculated formula | C9 H10 Cl Cu N3 O3 |
| SMILES | [Cu]12([O]=C(N[N]2=Cc2c(O1)cc(OC)cc2)N)Cl |
| Title of publication | {2-[(2-Carbamoylhydrazin-1-ylidene)methyl-κ^2^<i>N</i>^1^,<i>O</i>]-5-methoxyphenolato-κ<i>O</i>^1^}chloridocopper(II) |
| Authors of publication | Kunnath, Roji J.; Prathapachandra Kurup, M. R.; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | m1194 |
| a | 11.8413 ± 0.0006 Å |
| b | 14.2791 ± 0.0007 Å |
| c | 13.5751 ± 0.0006 Å |
| α | 90° |
| β | 102.501 ± 0.002° |
| γ | 90° |
| Cell volume | 2240.9 ± 0.19 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0725 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.0939 |
| Weighted residual factors for all reflections included in the refinement | 0.1097 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181289 (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 2/23/67. |
2236725.cif 2236725.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. |
2236725.cif 2236725.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236725.cif 2236725.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. | 2236725.cif 2236725.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. |
2236725.cif 2236725.hkl |
| 70328 | 2012-12-21 | cif/ Adding structures of 2236725 via cif-deposit CGI script. |
2236725.cif |
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Users of the data should acknowledge the original authors of the
structural data.