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Information card for entry 4329356
Preview
| Coordinates | 4329356.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | 5,11,17,23-tetra-tert-butyl-25,26,27,28-tetrakis(N-hexylaminocarbonylmethoxy) calix[4]arene acetonitrile solvate monohydrate |
|---|---|
| Formula | C78 H121 N5 O9 |
| Calculated formula | C78 H121 N5 O9 |
| SMILES | O.O(c1c2Cc3cc(cc(Cc4cc(C(C)(C)C)cc(Cc5cc(cc(Cc1cc(c2)C(C)(C)C)c5OCC(=O)NCCCCCC)C(C)(C)C)c4OCC(=O)NCCCCCC)c3OCC(=O)NCCCCCC)C(C)(C)C)CC(=O)NCCCCCC.CC#N |
| Title of publication | An Integrated Approach (Thermodynamic, Structural, and Computational) to the Study of Complexation of Alkali-Metal Cations by a Lower-Rim Calix[4]arene Amide Derivative in Acetonitrile |
| Authors of publication | Gordan Horvat; Vladimir Stilinović; Tomica Hrenar; Branko Kaitner; Leo Frkanec; Vladislav Tomišić |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2012 |
| Journal volume | 51 |
| Pages of publication | 6264 - 6278 |
| a | 11.675 ± 0.0016 Å |
| b | 18.183 ± 0.003 Å |
| c | 20.382 ± 0.003 Å |
| α | 65.402 ± 0.016° |
| β | 74.233 ± 0.013° |
| γ | 79.578 ± 0.013° |
| Cell volume | 3774.8 ± 1.1 Å3 |
| Cell temperature | 120 ± 1 K |
| Ambient diffraction temperature | 120 ± 1 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 | 0.2523 |
| Residual factor for significantly intense reflections | 0.061 |
| Weighted residual factors for significantly intense reflections | 0.1051 |
| Weighted residual factors for all reflections included in the refinement | 0.1411 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.623 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4329356.cif |
| 179396 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/93. |
4329356.cif |
| 78405 | 2013-04-02 | cif/ Adding structures of 4329356 via cif-deposit CGI script. |
4329356.cif |
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