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Information card for entry 7206561
Preview
| Coordinates | 7206561.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H64 Ca4 Cu4 N8 O46 |
|---|---|
| Calculated formula | C28 H64 Ca4 Cu4 N8 O46 |
| SMILES | [Ca]12([O]3[Cu]45N(CC(=O)O5)C(=O)CC(N4CC3=[O]1[Ca]1([O]3[Cu]45N(CC(=O)O5)C(=O)CC(N4CC3=[O]21)=[O][Ca]1([O]2[Cu]34N(CC2=[O]1)C(=O)CC(=O)N3CC(=O)O4)([OH2])([OH2])([OH2])[OH2])([OH2])([OH2])([OH2])[OH2])=[O][Ca]1([O]2[Cu]34N(CC2=[O]1)C(=O)CC(=O)N3CC(=O)O4)([OH2])([OH2])([OH2])[OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O.O.O |
| Title of publication | Peculiar structural findings in coordination chemistry of malonamide‒N,N′-diacetic acid |
| Authors of publication | Konidaris, Konstantis F.; Powell, Annie K.; Kostakis, George E. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 19 |
| Pages of publication | 5872 |
| a | 6.6989 ± 0.0009 Å |
| b | 19.186 ± 0.002 Å |
| c | 22.557 ± 0.003 Å |
| α | 90° |
| β | 96.501 ± 0.011° |
| γ | 90° |
| Cell volume | 2880.5 ± 0.6 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 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 | 0.1098 |
| Residual factor for significantly intense reflections | 0.0572 |
| Weighted residual factors for significantly intense reflections | 0.102 |
| Weighted residual factors for all reflections included in the refinement | 0.1149 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.956 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180396 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/65. |
7206561.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206561.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206561.cif |
| 28015 | 2011-10-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7206559, 7206560, 7206561 via cif-deposit CGI script. |
7206561.cif |
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Users of the data should acknowledge the original authors of the
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