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Information card for entry 4503222
Preview
| Coordinates | 4503222.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [aquodibromo(pyrazino[2,3-f][1,10]phenanthroline-2,3-diamide) copper(II)] hydrate |
|---|---|
| Formula | C16 H16 Br2 Cu N6 O5 |
| Calculated formula | C16 H16 Br2 Cu N6 O5 |
| SMILES | Br[Cu]1([OH2])([n]2cccc3c2c2[n]1cccc2c1nc(c(nc31)C(=O)N)C(=O)N)Br.O.O |
| Title of publication | New Network Structures from Cu(II) Complexes of Chelating Ligands with Appended Hydrogen Bonding Sites |
| Authors of publication | Stephenson, Maria D.; Prior, Timothy J.; Hardie, Michaele J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 2 |
| Pages of publication | 643 |
| a | 9.4572 ± 0.0019 Å |
| b | 10.011 ± 0.002 Å |
| c | 11.879 ± 0.002 Å |
| α | 103.24 ± 0.03° |
| β | 97.97 ± 0.03° |
| γ | 107.36 ± 0.03° |
| Cell volume | 1018.6 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.028 |
| Residual factor for significantly intense reflections | 0.0242 |
| Weighted residual factors for significantly intense reflections | 0.0655 |
| Weighted residual factors for all reflections included in the refinement | 0.0679 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179563 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/32. |
4503222.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503222.cif |
| 41426 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503221, 4503222, 4503223, 4503224, 4503225, 4503226, 4503227 via cif-deposit CGI script. |
4503222.cif |
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Users of the data should acknowledge the original authors of the
structural data.