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Information card for entry 4317617
Preview
| Coordinates | 4317617.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1,4,7,10-tetrakis((S)-2-hydroxy-3-phenoxypropyl) -1,4,7,10-tetraazacyclododecanecadmium(II) bis(p-nitrophenolate) |
|---|---|
| Formula | C56 H68 Cd N6 O14 |
| Calculated formula | C56 H68 Cd N6 O14 |
| SMILES | C1C[N]23CC[N]45[Cd]6782([N]1(CC[N]7(CC4)C[C@@H](COc1ccccc1)[OH]8)C[C@H]([OH]6)COc1ccccc1)([OH][C@@H](C3)COc1ccccc1)[OH][C@@H](C5)COc1ccccc1.c1([O-])ccc(cc1)N(=O)=O.c1([O-])ccc(cc1)N(=O)=O |
| Title of publication | Metal Ion-Dependent Molecular Inclusion Chemistry: Inclusion of Aromatic Anions by Coordinated 1,4,7,10-Tetrakis((S)-2-hydroxy-3-phenoxypropyl)-1,4,7,10-tetraazacyclododecane |
| Authors of publication | Christopher B. Smith; Ashley K. W. Stephens; Kia S. Wallwork; Stephen F. Lincoln; Max R. Taylor; Kevin P. Wainwright |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Pages of publication | 1093 - 1100 |
| a | 10.7328 ± 0.0001 Å |
| b | 10.7328 ± 0.0001 Å |
| c | 46.1644 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5317.82 ± 0.1 Å3 |
| Cell temperature | 203 K |
| Ambient diffraction temperature | 203 K |
| Number of distinct elements | 5 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.04 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for all reflections | 0.06 |
| Weighted residual factors for all reflections included in the refinement | 0.06 |
| Goodness-of-fit parameter for all reflections | 1.73 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.73 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4317617.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4317617.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4317617.cif |
| 13892 | 2011-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4317617 via cif-deposit CGI script. |
4317617.cif |
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