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Information card for entry 4322363
Preview
| Coordinates | 4322363.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (1,4,7,10–tetrakis((S)–2–hydroxy–3–phenoxypropyl)–1,4,7,10– tetraazacyclododecane)cadmium(II) perchlorate p–toluenesulfonate |
|---|---|
| Formula | C51 H67 Cd Cl N4 O15 S |
| Calculated formula | C51 H67 Cd Cl N4 O15 S |
| Title of publication | Metal Ion Dependent Molecular Inclusion Chemistry: Inclusion of p-Toluenesulfonate and p-Nitrophenolate within the Structure of Coordinated 1,4,7,10-Tetrakis((S)-2-hydroxy-3-phenoxypropyl)-1,4,7,10-tetraazacyclododecane |
| Authors of publication | Christopher B. Smith; Kia S. Wallwork; Jennifer M. Weeks; Mark A. Buntine; Stephen F. Lincoln; Max R. Taylor; Kevin P. Wainwright |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 1999 |
| Journal volume | 38 |
| Pages of publication | 4986 - 4992 |
| a | 10.64 ± 0.0011 Å |
| b | 11.907 ± 0.0012 Å |
| c | 12.174 ± 0.0012 Å |
| α | 111.96 ± 0.011° |
| β | 91.77 ± 0.009° |
| γ | 113.94 ± 0.011° |
| Cell volume | 1276.7 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.029 |
| Residual factor for significantly intense reflections | 0.029 |
| Weighted residual factors for all reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.038 |
| Goodness-of-fit parameter for all reflections | 1.698 |
| Goodness-of-fit parameter for significantly intense reflections | 1.696 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | xray_tube |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4322363.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4322363.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4322363.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4322363.cif |
| 20634 | 2011-06-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4322363 via cif-deposit CGI script. |
4322363.cif |
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