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Information card for entry 7058087
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| Coordinates | 7058087.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | no |
|---|---|
| Chemical name | salt of negatively charged C70 dimer with cryptand[2.2.1] sodium, o-dichlorobenzene solvate |
| Formula | C190 H76 Cl6 N4 Na2 O10 |
| Calculated formula | C190 H76 Cl6 N4 Na2 O10 |
| SMILES | c1(c(cccc1)Cl)Cl.C1C[O]2CC[N]34CC[O]5CC[O]6CC[N]71CC[O]1CC[O](CC3)[Na]245671.[N]123[Na]45678[N](CC[O]5CC[O]4CC1)(CC[O]7CC[O]6CC2)CC[O]8CC3.C12(c3c4c5c1c1c6c7[C-]2c2c8c3c3c9c4c4c%10c5c5c1c1c%11c%12c5c%10c5c%10c4c9c4c9c3c8c3c8c9c9c%13c4c%10c4c%10c5c%12c5c%10c%10c%12c%14c%15c(c%16c3c2c7c2c(c61)c1c%11c5c%12c1c%15c%162)c8c9c%14c%10c%134)C12c3c4c5c1c1c6c7[C-]2c2c8c3c3c9c4c4c%10c5c5c1c1c6c6c%11c%12c1c1c5c%10c5c%10c4c9c4c9c3c8c3c8c2c7c6c2c8c6c7c3c9c3c8c4c%10c4c9c5c1c1c%12c5c%11c2c6c2c(c73)c(c84)c(c91)c52.c1cccc(Cl)c1Cl.Clc1c(Cl)cccc1 |
| Title of publication | Negatively charged singly-bonded dimers of C1-[C70(CF3)10] and bare C70 fullerene |
| Authors of publication | Konarev, Dmitri V.; Khasanov, Salavat S.; Goryunkov, Alexey A.; Troyanov, Sergey I.; Brotsman, Victor A.; Ioffe, Ilya N.; Lyubovskaya, Rimma N. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2019 |
| Journal volume | 43 |
| Journal issue | 6 |
| Pages of publication | 2726 |
| a | 16.96 ± 0.0003 Å |
| b | 17.0183 ± 0.0003 Å |
| c | 21.523 ± 0.0004 Å |
| α | 81.101 ± 0.002° |
| β | 74.353 ± 0.002° |
| γ | 83.299 ± 0.002° |
| Cell volume | 5891.59 ± 0.19 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0847 |
| Residual factor for significantly intense reflections | 0.0568 |
| Weighted residual factors for significantly intense reflections | 0.1318 |
| Weighted residual factors for all reflections included in the refinement | 0.1467 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 224824 (current) | 2019-11-08 | cif/ Updating files of 7058085, 7058086, 7058087 Original log message: Adding full bibliography for 7058085--7058087.cif. |
7058087.cif |
| 212981 | 2019-01-11 | cif/ Adding structures of 7058085, 7058086, 7058087 via cif-deposit CGI script. |
7058087.cif |
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Users of the data should acknowledge the original authors of the
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