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Information card for entry 4318024
Preview
| Coordinates | 4318024.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H52 Cl3 Co N7 Na O18 |
|---|---|
| Calculated formula | C28 H52 Cl3 Co N7 Na O18 |
| SMILES | [Co]1234([NH]5CC(NCc6cc7c([O]8CC[O]9CC[O]%10CC[O]%11CC[O]7[Na]789%10%11OCl(=[O]7)(=O)=O)cc6)(C[NH]3CC[NH]2CC([NH2]4)(C[NH]1CC5)C)C)C#N.O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-] |
| Title of publication | Crown Ether Appended Cyclam Receptors for Cationic Guests |
| Authors of publication | Paul V. Bernhardt; Elizabeth J. Hayes |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Pages of publication | 2892 - 2902 |
| a | 11.584 ± 0.001 Å |
| b | 13.495 ± 0.002 Å |
| c | 15.434 ± 0.004 Å |
| α | 64.02 ± 0.02° |
| β | 77.46 ± 0.01° |
| γ | 75.203 ± 0.009° |
| Cell volume | 2081.6 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2164 |
| Residual factor for significantly intense reflections | 0.0642 |
| Weighted residual factors for significantly intense reflections | 0.1488 |
| Weighted residual factors for all reflections included in the refinement | 0.2024 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4318024.cif |
| 179260 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/80. |
4318024.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4318024.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4318024.cif |
| 14310 | 2011-03-09 | ../uploads/cif-deposit/cod/cif Adding structures of 4318024 via cif-deposit CGI script. |
4318024.cif |
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