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Information card for entry 7028878
Preview
| Coordinates | 7028878.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 25,27-bis-{2,2'-[(1R,2R)-(1,2-diphenyl)-1,2-ethanediyl-bis-[nitrilomethyl- (2-hydroxy-3,1-phenylene)-oxy]]-ethoxy-N,N',O,O'}-26,28-bis-propyloxy- calix[4]arene-1,3-alternated-aqua-dioxo-uranium acetonitrile solvate |
|---|---|
| Formula | C70 H70 N4 O11 U |
| Calculated formula | C70 H70 N4 O11 U |
| SMILES | [C@H]1([C@@H](c2ccccc2)[N]2=Cc3cccc4c3O[U]32([N]1=Cc1cccc(c1O3)OCCOc1c2Cc3cccc(Cc5c(c(ccc5)Cc5cccc(Cc1ccc2)c5OCCC)OCCO4)c3OCCC)(=O)(=O)[OH2])c1ccccc1.N#CC.N#CC |
| Title of publication | Novel chiral (salen)Mn(III) complexes containing a calix[4]arene unit in 1,3-alternate conformation as catalysts for enantioselective epoxidation reactions of (Z)-aryl alkenes. |
| Authors of publication | Bonaccorso, Carmela; Brancatelli, Giovanna; Ballistreri, Francesco P.; Geremia, Silvano; Pappalardo, Andrea; Tomaselli, Gaetano A.; Toscano, Rosa M.; Sciotto, Domenico |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 5 |
| Pages of publication | 2183 - 2193 |
| a | 10.36 ± 0.01 Å |
| b | 16.91 ± 0.01 Å |
| c | 17.93 ± 0.01 Å |
| α | 90° |
| β | 103.68 ± 0.02° |
| γ | 90° |
| Cell volume | 3052 ± 4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0668 |
| Residual factor for significantly intense reflections | 0.0565 |
| Weighted residual factors for significantly intense reflections | 0.1423 |
| Weighted residual factors for all reflections included in the refinement | 0.1466 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
| Diffraction radiation wavelength | 0.7 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7028878.cif |
| 179994 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/88. |
7028878.cif |
| 105452 | 2014-03-12 | cif/ Adding structures of 7028878 via cif-deposit CGI script. |
7028878.cif |
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