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Information card for entry 4513553
Preview
| Coordinates | 4513553.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C48 H72 O12 P4 Si |
|---|---|
| Calculated formula | C48 H72 O12 P4 Si |
| SMILES | P(=O)(OC(C)C)(OC(C)C)c1ccc([Si](c2ccc(P(=O)(OC(C)C)OC(C)C)cc2)(c2ccc(P(=O)(OC(C)C)OC(C)C)cc2)c2ccc(P(=O)(OC(C)C)OC(C)C)cc2)cc1 |
| Title of publication | Tetrahedral Tetraphosphonic Acids. New Building Blocks in Supramolecular Chemistry |
| Authors of publication | Schütrumpf, Alexandra; Kirpi, Erdoğan; Bulut, Aysun; Morel, Flavien L.; Ranocchiari, Marco; Lork, Enno; Zorlu, Yunus; Grabowsky, Simon; Yücesan, Gündoğ; Beckmann, Jens |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 10 |
| Pages of publication | 4925 |
| a | 17.481 ± 0.003 Å |
| b | 17.584 ± 0.007 Å |
| c | 19.029 ± 0.003 Å |
| α | 90° |
| β | 113.18 ± 0.01° |
| γ | 90° |
| Cell volume | 5377 ± 3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173.15 K |
| Number of distinct elements | 5 |
| 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 | 0.1336 |
| Residual factor for significantly intense reflections | 0.0814 |
| Weighted residual factors for significantly intense reflections | 0.2049 |
| Weighted residual factors for all reflections included in the refinement | 0.2443 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4513553.cif |
| 170043 | 2015-11-06 | cif/ Updating files of 4513551, 4513552, 4513553 Original log message: Adding full bibliography for 4513551--4513553.cif. |
4513553.cif |
| 153790 | 2015-08-30 | cif/ Adding structures of 4513551, 4513552, 4513553 via cif-deposit CGI script. |
4513553.cif |
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