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Information card for entry 4317618
Preview
| Coordinates | 4317618.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [1,4,7,10-tetrakis((S)-2-hydroxy-3-phenoxypropyl) -1,4,7,10-tetraazacyclododecanecadmium(II) (p-aminobenzoate)] ClO4 |
|---|---|
| Formula | C51 H66 Cd Cl N5 O14 |
| Calculated formula | C51 H66 Cd Cl N5 O14 |
| SMILES | [Cd]1234567[N]8(CC[N]1(CC[N]2(CC[N]3(CC8)C[C@@H](COc1ccccc1)[OH]7)C[C@@H](COc1ccccc1)[OH]6)C[C@@H](COc1ccccc1)[OH]5)C[C@@H](COc1ccccc1)[OH]4.Cl(=O)(=O)(=O)[O-].Nc1ccc(cc1)C(=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 | 10.561 ± 0.003 Å |
| b | 11.823 ± 0.004 Å |
| c | 12.284 ± 0.005 Å |
| α | 111.5 ± 0.04° |
| β | 91.1 ± 0.03° |
| γ | 115.76 ± 0.03° |
| Cell volume | 1255.8 ± 1 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.024 |
| Residual factor for significantly intense reflections | 0.024 |
| Weighted residual factors for all reflections | 0.074 |
| Weighted residual factors for all reflections included in the refinement | 0.074 |
| Goodness-of-fit parameter for all reflections | 1.46 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.46 |
| 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. |
4317618.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4317618.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4317618.cif |
| 13893 | 2011-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4317618 via cif-deposit CGI script. |
4317618.cif |
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