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Information card for entry 4124263
Preview
| Coordinates | 4124263.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Sc2C2@C2v(9)-C86 . Ni(OEP) . 2 C7H8 |
|---|---|
| Formula | C138 H60 N4 Ni Sc2 |
| Calculated formula | C138 H60 N4 Ni Sc2 |
| Title of publication | Beyond the Butterfly: Sc2C2@C2v(9)-C86, an Endohedral Fullerene Containing a Planar, Twisted Sc2C2 Unit with Remarkable Crystalline Order in an Unprecedented Carbon Cage. |
| Authors of publication | Chen, Chia-Hsiang; Ghiassi, Kamran B.; Cerón, Maira R; Guerrero-Ayala, Miguel A; Echegoyen, Luis; Olmstead, Marilyn M.; Balch, Alan L. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 32 |
| Pages of publication | 10116 - 10119 |
| a | 21.1116 ± 0.0009 Å |
| b | 14.6974 ± 0.0006 Å |
| c | 25.2571 ± 0.0011 Å |
| α | 90° |
| β | 96.565 ± 0.002° |
| γ | 90° |
| Cell volume | 7785.5 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0685 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1111 |
| Weighted residual factors for all reflections included in the refinement | 0.1224 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.7749 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 154659 (current) | 2015-09-06 | cif/ Updating files of 4124263 Original log message: Adding full bibliography for 4124263.cif. |
4124263.cif |
| 153339 | 2015-08-12 | cif/ Adding structures of 4124263 via cif-deposit CGI script. |
4124263.cif |
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Users of the data should acknowledge the original authors of the
structural data.