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Information card for entry 4311235
Preview
| Coordinates | 4311235.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H16 Br3 Cu2 N5 O4 |
|---|---|
| Calculated formula | C12 H16 Br3 Cu2 N5 O4 |
| SMILES | Br[Cu]12OC3=[N]([Cu](Br)(Br)([OH2])[n]4c3cccc4)[N]2=C(N)c2[n]1cccc2.O.O |
| Title of publication | Copper(II) Complexes of a Series of Alkoxy Diazine Ligands: Mononuclear, Dinuclear, and Tetranuclear Examples with Structural, Magnetic, and DFT Studies |
| Authors of publication | Hilde Grove; Timothy L. Kelly; Laurence K. Thompson; Liang Zhao; Zhiqiang Xu; Tareque S. M. Abedin; David O. Miller; Andrés E. Goeta; Claire Wilson; Judith A. K. Howard |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2004 |
| Journal volume | 43 |
| Pages of publication | 4278 - 4288 |
| a | 15.1465 ± 0.0003 Å |
| b | 18.1848 ± 0.0012 Å |
| c | 6.8557 ± 0.0005 Å |
| α | 90° |
| β | 92.751 ± 0.004° |
| γ | 90° |
| Cell volume | 1886.13 ± 0.19 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 |
| Residual factor for all reflections | 0.0545 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.098 |
| Weighted residual factors for all reflections included in the refinement | 0.1027 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.213 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179151 (current) | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/12. |
4311235.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4311235.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4311235.cif |
| 2730 | 2010-11-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4311235 via cif-deposit CGI script. |
4311235.cif |
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