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Information card for entry 7053247
Preview
| Coordinates | 7053247.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 5,11,17,23-tetra-(tert-butyl)calix(4)arene 25,26- (dihydroxy)(27,28-(2,6-di-isopropyl-phenyl)) monophosphite |
|---|---|
| Chemical name | 5,11,17,23-tetra-(tert-butyl)calix[4]arene 25,26-(dihydroxy){27,28-(2,6-di-isopropyl-phenyl)} monophosphite |
| Formula | C56 H71 O5 P |
| Calculated formula | C56 H71 O5 P |
| SMILES | P1(Oc2c3cc(cc2Cc2cc(cc(c2O1)Cc1c(O)c(cc(c1)C(C)(C)C)Cc1cc(cc(c1O)C3)C(C)(C)C)C(C)(C)C)C(C)(C)C)Oc1c(cccc1C(C)C)C(C)C |
| Title of publication | NMR and X-ray crystallographic studies of unsymmetrical 25,26;27,28-dibridged para-tert-butyl calix[4]arene bisphosphites with a large “through-space” P–P coupling |
| Authors of publication | Maji, Pathik; Krishnamurthy, Setharampattu S.; Nethaji, Munirathinam |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2010 |
| Journal volume | 34 |
| Journal issue | 7 |
| Pages of publication | 1478 |
| a | 10.28 ± 0.005 Å |
| b | 27.784 ± 0.005 Å |
| c | 17.984 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 91.06 ± 0.005° |
| γ | 90 ± 0.005° |
| Cell volume | 5136 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.2505 |
| Residual factor for significantly intense reflections | 0.1108 |
| Weighted residual factors for significantly intense reflections | 0.2604 |
| Weighted residual factors for all reflections included in the refinement | 0.3289 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.877 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7053247.cif |
| 180086 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/32. |
7053247.cif |
| 92025 | 2014-01-12 | cif/ Adding structures of 7053246, 7053247, 7053248 via cif-deposit CGI script. |
7053247.cif |
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