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Information card for entry 1547064
Preview
| Coordinates | 1547064.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C102.5 H75.5 Cl12.75 N6 |
|---|---|
| Calculated formula | C102.5 H75.5 Cl12.75 N6 |
| Title of publication | Isolable Triradical Trication of Hexaaza[16]paracyclophane with Embedded 9,10-Anthrylenes: A Frustrated Three-Spin System. |
| Authors of publication | Kurata, Ryohei; Sakamaki, Daisuke; Uebe, Masashi; Kinoshita, Mariko; Iwanaga, Tetsuo; Matsumoto, Takashi; Ito, Akihiro |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 16 |
| Pages of publication | 4371 - 4374 |
| a | 24.334 ± 0.005 Å |
| b | 13.557 ± 0.003 Å |
| c | 27.189 ± 0.005 Å |
| α | 90° |
| β | 90.828 ± 0.003° |
| γ | 90° |
| Cell volume | 8969 ± 3 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 4 |
| 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 | 0.2403 |
| Residual factor for significantly intense reflections | 0.1257 |
| Weighted residual factors for significantly intense reflections | 0.2926 |
| Weighted residual factors for all reflections included in the refinement | 0.3692 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 200575 (current) | 2017-09-12 | cif/ Adding structures of 1547064 via cif-deposit CGI script. |
1547064.cif |
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