Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1529292
Preview
| Coordinates | 1529292.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C166 H100 Cl12 O12 P4 |
|---|---|
| Calculated formula | C166 H100 Cl12 O12 P4 |
| SMILES | ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.P12(=O)c3c(Oc4c5Oc6c(P7(=O)c5c(Oc5c7cc(cc5)C(C)(C)C)c(Oc5ccc(cc25)C(C)(C)C)c14)cc(cc6)C(C)(C)C)ccc(c3)C(C)(C)C.P12(=O)c3c(Oc4c5Oc6c(P7(=O)c5c(Oc5c7cc(cc5)C(C)(C)C)c(Oc5ccc(cc25)C(C)(C)C)c14)cc(cc6)C(C)(C)C)ccc(c3)C(C)(C)C.c12c3c4c5c6c1c1c7c8c2c2c3c3c9c%10c2c2c%11c%12c%10c%10c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c(c%14c%16%20)c%10c9c9c%22c%10c(c5c5c(c%19c%14c%16c(c1c6c5%14)c1c7c5c(c82)c%11c2c(c%15c6c%17c(c1c5c26)c%18%16)c%12%13)c%21%10)c4c39 |
| 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 | 34.079 ± 0.012 Å |
| b | 13.764 ± 0.005 Å |
| c | 27.024 ± 0.01 Å |
| α | 90° |
| β | 103.463 ± 0.004° |
| γ | 90° |
| Cell volume | 12328 ± 8 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.199 |
| Residual factor for significantly intense reflections | 0.1447 |
| Weighted residual factors for significantly intense reflections | 0.3479 |
| Weighted residual factors for all reflections included in the refinement | 0.3803 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.416 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 170994 (current) | 2015-12-09 | cif/ Updating files of 1529286, 1529287, 1529288, 1529289, 1529290, 1529291, 1529292 Original log message: Adding full bibliography for 1529286--1529292.cif. |
1529292.cif |
| 152539 | 2015-07-25 | cif/ Adding structures of 1529286, 1529287, 1529288, 1529289, 1529290, 1529291, 1529292 via cif-deposit CGI script. |
1529292.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.