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Information card for entry 1547066
Preview
| Coordinates | 1547066.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C213.35 H122.46 B3 Cl0.88 F60 N6 O7 |
|---|---|
| Calculated formula | C213.348 H123.348 B3 Cl0.884 F60 N6 O7 |
| SMILES | Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.Fc1c(F)c(F)c(F)c(F)c1[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.Fc1c(F)c(F)c(F)c(F)c1[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.O(C)c1ccc(N2c3c4ccccc4c(N(c4ccc(N(c5c6ccccc6c(N(c6ccc(N(c7c8ccccc8c(N(c8ccc2cc8)c2ccc(OC)cc2)c2ccccc72)c2ccc(OC)cc2)cc6)c2ccc(OC)cc2)c2ccccc52)c2ccc(OC)cc2)cc4)c2ccc(OC)cc2)c2ccccc32)cc1.O.c1cccc(c1)C.c1c(cccc1)C.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1 |
| 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 | 16.3119 Å |
| b | 24.2584 Å |
| c | 46.9151 Å |
| α | 90° |
| β | 93.504° |
| γ | 90° |
| Cell volume | 18529.6 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1252 |
| Residual factor for significantly intense reflections | 0.1125 |
| Weighted residual factors for significantly intense reflections | 0.3116 |
| Weighted residual factors for all reflections included in the refinement | 0.3219 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 200578 (current) | 2017-09-12 | cif/ Adding structures of 1547066 via cif-deposit CGI script. |
1547066.cif |
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Users of the data should acknowledge the original authors of the
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