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Information card for entry 7015937
Preview
| Coordinates | 7015937.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C56 H65 Cl2 Fe N7 O21 |
|---|---|
| Calculated formula | C56 H65 Cl2 Fe N7 O21 |
| SMILES | [Fe]123([n]4c(ccc(C(=O)OCC)c4)c4ccc(c[n]14)C(=O)OCC)([n]1c(ccc(C(=O)OCC)c1)c1ccc(c[n]21)C(=O)OCC)[n]1c(ccc(C(=O)OCC)c1)c1ccc(C(=O)OCC)c[n]31.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC.CC(C)OC(C)C |
| Title of publication | Discriminating octahedral transition metal ions: highly selective tripodal tris-(2,2'-bipyridine) functionalized piperazine cyclophane receptor for Cu(2+) ions. |
| Authors of publication | Raatikainen, Kari; Huuskonen, Juhani; Rissanen, Kari |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 21 |
| Pages of publication | 5706 - 5710 |
| a | 14.9147 ± 0.0002 Å |
| b | 24.562 ± 0.0004 Å |
| c | 16.545 ± 0.0002 Å |
| α | 90° |
| β | 94.707 ± 0.001° |
| γ | 90° |
| Cell volume | 6040.57 ± 0.15 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0976 |
| Residual factor for significantly intense reflections | 0.063 |
| Weighted residual factors for significantly intense reflections | 0.1265 |
| Weighted residual factors for all reflections included in the refinement | 0.1447 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179863 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/59. |
7015937.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7015937.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7015937.cif |
| 21389 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7015937, 7015938, 7015939 via cif-deposit CGI script. |
7015937.cif |
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