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Information card for entry 1548144
Preview
| Coordinates | 1548144.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C247.73 H123.18 N2 |
|---|---|
| Calculated formula | C247.727 H123.18 N2 |
| SMILES | N12c3c4cc(cc3c3cc(cc5c3c1c1c3c5cc(cc3c3cc(cc5c6cc(cc4c6c2c1c35)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)c1cc2c3N4c5c6c(c3c1)cc(C(C)(C)C)cc6c1cc(cc3c1c5c1c5c3cc(cc5c3cc(cc2c3c41)C(C)(C)C)C(C)(C)C)C(C)(C)C.c12c3c4c5c6c1c1c7c2c2c8c3c3c4c4c9c5c5c6c6c1c1c%10c7c7c2c2c8c8c3c3c4c4c9c9c5c5c6c1c1c6c%10c7c7c2c2c8c3c3c4c4c8c(c6c7c2c38)c1c5c94.c12c3c4c5c6c1c1c7c2c2c8c3c3c4c4c9c5c5c6c6c1c1c%10c7c7c2c2c8c8c3c3c4c4c9c9c5c5c6c1c1c6c%10c7c7c2c2c8c3c3c4c4c9c5c1c1c6c7c2c3c41.c1cccc(c1)C.c1cc(ccc1)C.c1cccc(c1)C.c1c(cccc1)C |
| Title of publication | Supramolecular assemblies of a nitrogen-embedded buckybowl dimer with C<sub>60</sub>. |
| Authors of publication | Yokoi, Hiroki; Hiroto, Satoru; Sakamaki, Daisuke; Seki, Shu; Shinokubo, Hiroshi |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 4 |
| Pages of publication | 819 - 824 |
| a | 13.1579 ± 0.0002 Å |
| b | 37.8588 ± 0.0007 Å |
| c | 30.9277 ± 0.0005 Å |
| α | 90° |
| β | 96.192 ± 0.002° |
| γ | 90° |
| Cell volume | 15316.5 ± 0.4 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.1362 |
| Residual factor for significantly intense reflections | 0.109 |
| Weighted residual factors for significantly intense reflections | 0.3079 |
| Weighted residual factors for all reflections included in the refinement | 0.3338 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 228716 (current) | 2019-11-17 | cif/ Updating files of 1548144, 1548145 Original log message: Adding full bibliography for 1548144--1548145.cif. |
1548144.cif |
| 203435 | 2017-11-22 | cif/ Adding structures of 1548144, 1548145 via cif-deposit CGI script. |
1548144.cif |
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Users of the data should acknowledge the original authors of the
structural data.