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Information card for entry 4026923
Preview
| Coordinates | 4026923.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C72 H90 N6 O10 |
|---|---|
| Calculated formula | C72 H90 N6 O10 |
| SMILES | O=C1N(N(C)C(C)=C1NC(=O)COc1c2cc(C(C)(C)C)cc1Cc1c(O)c(cc(c1)C(C)(C)C)Cc1c(OCC(=O)NC3=C(N(N(c4ccccc4)C3=O)C)C)c(cc(c1)C(C)(C)C)Cc1c(O)c(cc(c1)C(C)(C)C)C2)c1ccccc1.CCO.O |
| Title of publication | Lower Rim 1,3-Di{4-antipyrine}amide Conjugate of Calix[4]arene: Synthesis, Characterization, and Selective Recognition of Hg2+ and Its Sensitivity toward Pyrimidine Bases |
| Authors of publication | Jayaraman Dessingou; Khatija Tabbasum; Atanu Mitra; Vijaya Kumar Hinge; Chebrolu P. Rao |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 1406 - 1413 |
| a | 22.4499 ± 0.0007 Å |
| b | 11.9982 ± 0.0003 Å |
| c | 25.5576 ± 0.0008 Å |
| α | 90° |
| β | 107.797 ± 0.004° |
| γ | 90° |
| Cell volume | 6554.7 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0761 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.0855 |
| Weighted residual factors for all reflections included in the refinement | 0.0988 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| 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. |
4026923.cif |
| 201982 | 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. |
4026923.cif |
| 178448 | 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 4/02/69. |
4026923.cif |
| 80987 | 2013-04-12 | cif/ Adding structures of 4026923 via cif-deposit CGI script. |
4026923.cif |
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Users of the data should acknowledge the original authors of the
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