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Information card for entry 4029164
Preview
| Coordinates | 4029164.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C51 H58 N12 O15 |
|---|---|
| Calculated formula | C51 H58 N12 O15 |
| SMILES | O=C(Nc1ccc(N(=O)=O)cc1)Nc1ccc(OCCN(CCOc2ccc(NC(=O)Nc3ccc(N(=O)=O)cc3)cc2)CCOc2ccc(NC(=O)Nc3ccc(N(=O)=O)cc3)cc2)cc1.O.O=CN(C)C.O=CN(C)C |
| Title of publication | A C3v-Symmetric Tripodal Urea Receptor for Anions and Ion Pairs: Formation of Dimeric Capsular Assemblies of the Receptor during Anion and Ion Pair Coordination. |
| Authors of publication | Basu, Arghya; Das, Gopal |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 6 |
| Pages of publication | 2647 - 2656 |
| a | 12.8085 ± 0.0004 Å |
| b | 15.4038 ± 0.0005 Å |
| c | 28.8727 ± 0.0012 Å |
| α | 84.217 ± 0.003° |
| β | 82.467 ± 0.003° |
| γ | 87.202 ± 0.003° |
| Cell volume | 5615 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1705 |
| Residual factor for significantly intense reflections | 0.0762 |
| Weighted residual factors for significantly intense reflections | 0.2042 |
| Weighted residual factors for all reflections included in the refinement | 0.2479 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.934 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029164.cif |
| 178470 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/91. |
4029164.cif |
| 107833 | 2014-03-22 | cif/ Adding structures of 4029164, 4029165, 4029166, 4029167, 4029168 via cif-deposit CGI script. |
4029164.cif |
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Users of the data should acknowledge the original authors of the
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