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Information card for entry 2231662
Preview
| Coordinates | 2231662.cif |
|---|---|
| Structure factors | 2231662.hkl |
| Original IUCr paper | HTML |
| Chemical name | Dichlorido[3-methoxymethyl-4-phenyl-5-(2-pyridyl)-4<i>H</i>-1,2,4- triazole-κ^2^<i>N</i>^1^,<i>N</i>^5^]copper(II) |
|---|---|
| Formula | C15 H14 Cl2 Cu N4 O |
| Calculated formula | C15 H14 Cl2 Cu N4 O |
| SMILES | [Cu]1(Cl)(Cl)[n]2nc(n(c2c2[n]1cccc2)c1ccccc1)COC |
| Title of publication | Dichlorido[3-methoxymethyl-4-phenyl-5-(2-pyridyl)-4<i>H</i>-1,2,4-triazole-κ^2^<i>N</i>^1^,<i>N</i>^5^]copper(II) |
| Authors of publication | Cao, Shouping; Wang, Zuoxiang; Jin, Xiaofei |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | m1273 |
| a | 16.6512 ± 0.0011 Å |
| b | 11.2056 ± 0.0007 Å |
| c | 17.9966 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3357.9 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0493 |
| Residual factor for significantly intense reflections | 0.0294 |
| Weighted residual factors for significantly intense reflections | 0.0627 |
| Weighted residual factors for all reflections included in the refinement | 0.0683 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181238 (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 2/23/16. |
2231662.cif 2231662.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. |
2231662.cif 2231662.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231662.cif 2231662.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. | 2231662.cif 2231662.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231662.cif 2231662.hkl |
| 27793 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231662 via cif-deposit CGI script. |
2231662.cif |
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Users of the data should acknowledge the original authors of the
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