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Information card for entry 4321632
Preview
| Coordinates | 4321632.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H44 Cu N12 O18 |
|---|---|
| Calculated formula | C18 H44 Cu N12 O18 |
| SMILES | C12([NH2+]CC(=O)O)C[NH]3[Cu]4567[NH](C1)CC[NH]7CC([NH2+]CC(=O)O)(C[NH]5CC3)C[NH]6CC[NH]4C2.N(=O)(=O)[O-].N(=O)(=O)[O-].O.N(=O)(=O)[O-].N(=O)(=O)[O-].O |
| Title of publication | Carboxymethylation of Cage Amines: Control of Alkylation by Metal Ion Coordination |
| Authors of publication | Paul S. Donnelly; Jack M. Harrowfield; Brian W. Skelton; Allan H. White |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2000 |
| Journal volume | 39 |
| Pages of publication | 5817 - 5830 |
| a | 43.505 ± 0.004 Å |
| b | 10.441 ± 0.001 Å |
| c | 13.711 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6228 ± 0.9 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.085 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for all reflections | 0.055 |
| Weighted residual factors for all reflections included in the refinement | 0.048 |
| Goodness-of-fit parameter for all reflections | 1.553 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.702 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4321632.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4321632.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4321632.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4321632.cif |
| 19396 | 2011-05-09 | ../uploads/cif-deposit/cod/cif Adding structures of 4321632 via cif-deposit CGI script. |
4321632.cif |
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