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Information card for entry 7126810
Preview
| Coordinates | 7126810.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C81 H19 Cl O |
|---|---|
| Calculated formula | C81 H19 Cl O |
| SMILES | Clc1c(OCc2ccccc2)c(C)cc(C23c4c5C6(c7c2c2c8c7c7c9c6c6c5c5c%10c%11c%12c%13c%14c%15c%16c%17c%18c%14c%14c%13c%10c%10c%13c%19c(c4c5%10)c3c3c2c2c4c(c%17c5c%18c(c%19c3c25)c%14%13)c2c%16c3c%15c%12c(c9c3c7c2c84)c6%11)Cc2ccccc2)c1 |
| Title of publication | Potassium salt promoted regioselective three-component coupling synthesis of 1,4-asymmetrical [60]fullerene bisadducts with superior electron transport properties. |
| Authors of publication | Li, Fei; Shang, Yanbo; Niu, Chuang; Li, Chao; Huang, Xinmin; Xu, Guoyong; Xuan, Jun; Zhou, Hongping; Yang, Shangfeng |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2020 |
| Journal volume | 56 |
| Journal issue | 66 |
| Pages of publication | 9513 - 9516 |
| a | 10.0045 ± 0.0017 Å |
| b | 14.86 ± 0.003 Å |
| c | 16.494 ± 0.003 Å |
| α | 76.859 ± 0.015° |
| β | 76.555 ± 0.014° |
| γ | 72.955 ± 0.013° |
| Cell volume | 2246.5 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1175 |
| Residual factor for significantly intense reflections | 0.0805 |
| Weighted residual factors for significantly intense reflections | 0.2039 |
| Weighted residual factors for all reflections included in the refinement | 0.2378 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 1.54186 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 298703 (current) | 2025-04-03 | cif/7: Fixing Z values and formulae |
7126810.cif |
| 255991 | 2020-09-06 | cif/ Updating files of 7126810 Original log message: Adding full bibliography for 7126810.cif. |
7126810.cif |
| 253680 | 2020-07-03 | cif/ Adding structures of 7126810 via cif-deposit CGI script. |
7126810.cif |
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