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Information card for entry 7120404
Preview
| Coordinates | 7120404.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | pillar[5]arene octane solvate |
|---|---|
| Formula | C63 H88 O10 |
| Calculated formula | C63 H88 O10 |
| Title of publication | Alkane-Length Sorting Using Activated Pillar[5]arene Crystals |
| Authors of publication | Ogoshi, Tomoki; Sueto, Ryuta; Hamada, Yukie; Doitomi, Kazuki; Hirao, Hajime; Sakata, Yoko; Akine, Shigehisa; Kakuta, Takahiro; Yamagishi, Tada-aki |
| Journal of publication | Chem. Commun. |
| Year of publication | 2017 |
| a | 12.616 ± 0.002 Å |
| b | 20.841 ± 0.003 Å |
| c | 22.503 ± 0.004 Å |
| α | 90° |
| β | 92.589 ± 0.005° |
| γ | 90° |
| Cell volume | 5910.7 ± 1.6 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 3 |
| 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 | 0.1287 |
| Residual factor for significantly intense reflections | 0.0828 |
| Weighted residual factors for significantly intense reflections | 0.1951 |
| Weighted residual factors for all reflections included in the refinement | 0.2452 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7120404.cif |
| 198608 | 2017-07-11 | cif/ Adding structures of 7120404, 7120405, 7120406 via cif-deposit CGI script. |
7120404.cif |
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Users of the data should acknowledge the original authors of the
structural data.