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Information card for entry 1505977
Preview
| Coordinates | 1505977.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | bisimpyrcuclo4bindingpyridine2aldehyde |
|---|---|
| Formula | C35 H36 Cl2 Cu N6 O12 |
| Calculated formula | C35 H36 Cl2 Cu N6 O12 |
| SMILES | [O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.COc1ccc(cc1)c1c(C)n(c2[n]1[Cu]13([OH2])([O]=Cc4[n]1cccc4)[n]1c(c4ccc(cc4)OC)c(n(c1c1[n]3c2ccc1)C)C)C |
| Title of publication | Shape-selective fluorescent sensing ensemble using a tweezer-type metalloreceptor. |
| Authors of publication | Plante, Jeffrey P.; Glass, Timothy E. |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 10 |
| Pages of publication | 2163 - 2166 |
| a | 12.499 ± 0.004 Å |
| b | 12.818 ± 0.004 Å |
| c | 24.388 ± 0.008 Å |
| α | 90° |
| β | 104.85° |
| γ | 90° |
| Cell volume | 3777 ± 2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0587 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1258 |
| Weighted residual factors for all reflections included in the refinement | 0.1364 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1505977.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505977.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505977.cif |
| 47899 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505977, 1505978, 1505979, 1505980 via cif-deposit CGI script. |
1505977.cif |
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Users of the data should acknowledge the original authors of the
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