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Information card for entry 1529286
Preview
| Coordinates | 1529286.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C60 H64 O6 P2 |
|---|---|
| Calculated formula | C60 H64 O6 P2 |
| SMILES | P12(=O)c3c(Oc4c1cc(cc4)C(C)(C)C)c1Oc4c(P5(=O)c1c(Oc1c5cc(cc1)C(C)(C)C)c3Oc1c2cc(C(C)(C)C)cc1)cc(C(C)(C)C)cc4.Cc1ccccc1.Cc1ccccc1 |
| Title of publication | Twofold fused concave hosts containing two phosphorus atoms: modules for the sandwich-type encapsulation of fullerenes in variable cavities |
| Authors of publication | Yamamura, Masaki; Hongo, Daigo; Nabeshima, Tatsuya |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 11 |
| Pages of publication | 6373 |
| a | 11.135 ± 0.002 Å |
| b | 11.644 ± 0.003 Å |
| c | 12.132 ± 0.003 Å |
| α | 97.161 ± 0.002° |
| β | 111.866 ± 0.002° |
| γ | 112.432 ± 0.002° |
| Cell volume | 1282.5 ± 0.5 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 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 | 0.0716 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.1002 |
| Weighted residual factors for all reflections included in the refinement | 0.1149 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1529286.cif |
| 170994 | 2015-12-09 | cif/ Updating files of 1529286, 1529287, 1529288, 1529289, 1529290, 1529291, 1529292 Original log message: Adding full bibliography for 1529286--1529292.cif. |
1529286.cif |
| 152539 | 2015-07-25 | cif/ Adding structures of 1529286, 1529287, 1529288, 1529289, 1529290, 1529291, 1529292 via cif-deposit CGI script. |
1529286.cif |
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Users of the data should acknowledge the original authors of the
structural data.