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Information card for entry 4120661
Preview
| Coordinates | 4120661.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C46 H59 Cl N6 O2 |
|---|---|
| Calculated formula | C46 H59 Cl N6 O2 |
| SMILES | [N+](C)(C)(C)C.[Cl-].[nH]1c2C(c3[nH]c(C(c4[nH]c(cc4)C(c4[nH]c(C(c1cc2)(C)c1ccc(OC)cc1)cc4)(C)C)(c1ccc(OC)cc1)C)cc3)(C)C.C(#N)C |
| Title of publication | Thermodynamic Characterization of Halide-π Interactions in Solution Using "Two-Wall" Aryl Extended Calix[4]pyrroles as Model System. |
| Authors of publication | Adriaenssens, Louis; Gil-Ramírez, Guzmán; Frontera, Antonio; Quiñonero, David; Escudero-Adán, Eduardo C; Ballester, Pablo |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 8 |
| Pages of publication | 3208 |
| a | 14.492 ± 0.002 Å |
| b | 15.192 ± 0.002 Å |
| c | 20.462 ± 0.003 Å |
| α | 84.139 ± 0.003° |
| β | 71.702 ± 0.002° |
| γ | 85.832 ± 0.003° |
| Cell volume | 4250.9 ± 1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1813 |
| Residual factor for significantly intense reflections | 0.0768 |
| Weighted residual factors for significantly intense reflections | 0.1493 |
| Weighted residual factors for all reflections included in the refinement | 0.1963 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.979 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4120661.cif |
| 178983 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/06. |
4120661.cif |
| 106652 | 2014-03-15 | cif/ Adding structures of 4120661 via cif-deposit CGI script. |
4120661.cif |
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Users of the data should acknowledge the original authors of the
structural data.