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Information card for entry 1529287
Preview
| Coordinates | 1529287.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C50 H52 Cl12 O6 P2 |
|---|---|
| Calculated formula | C50 H52 Cl12 O6 P2 |
| SMILES | ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.P12(=O)c3c(Oc4c1cc(cc4)C(C)(C)C)c1Oc4ccc(cc4P4(=O)c1c(Oc1c4cc(cc1)C(C)(C)C)c3Oc1c2cc(cc1)C(C)(C)C)C(C)(C)C |
| 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 | 12.0579 ± 0.0014 Å |
| b | 17.329 ± 0.002 Å |
| c | 27.445 ± 0.003 Å |
| α | 90° |
| β | 91.263 ± 0.001° |
| γ | 90° |
| Cell volume | 5733.3 ± 1.1 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0582 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.1021 |
| Weighted residual factors for all reflections included in the refinement | 0.1097 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1529287.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. |
1529287.cif |
| 152539 | 2015-07-25 | cif/ Adding structures of 1529286, 1529287, 1529288, 1529289, 1529290, 1529291, 1529292 via cif-deposit CGI script. |
1529287.cif |
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Users of the data should acknowledge the original authors of the
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