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Information card for entry 1571057
Preview
Coordinates | 1571057.cif |
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Original paper (by DOI) | HTML |
Chemical name | MS6T@C60 |
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Formula | C273.75 H136 O12 S6.5 |
Calculated formula | C273.75 H136 O12 S6.5 |
Title of publication | From π-conjugated macrocycles to heterocycloarenes based on benzo[2,1-<i>b</i>:3,4-<i>b</i>']dithiophene (BDTh): size- and geometry-dependent host-guest properties. |
Authors of publication | An, Dongyue; Zhang, Rong; Zhu, Jiangyu; Wang, Teng; Zhao, Yan; Lu, Xuefeng; Liu, Yunqi |
Journal of publication | Chemical science |
Year of publication | 2024 |
Journal volume | 15 |
Journal issue | 12 |
Pages of publication | 4590 - 4601 |
a | 19.7811 ± 0.0006 Å |
b | 21.1752 ± 0.0006 Å |
c | 22.0693 ± 0.0006 Å |
α | 78.003 ± 0.001° |
β | 84.786 ± 0.002° |
γ | 86.057 ± 0.002° |
Cell volume | 8993 ± 0.4 Å3 |
Cell temperature | 173 K |
Ambient diffraction temperature | 173 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 | 0.212 |
Residual factor for significantly intense reflections | 0.1787 |
Weighted residual factors for significantly intense reflections | 0.4833 |
Weighted residual factors for all reflections included in the refinement | 0.5162 |
Goodness-of-fit parameter for all reflections included in the refinement | 2.202 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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