Information card for entry 1571056

Structure parameters

• Chemical name: MS6T@C70
• Formula: C310 H264 O24 S12
• Calculated formula: C310.014 H264 O24 S12
• 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: 36.5768 ± 0.0008 Å
• b: 36.5768 ± 0.0008 Å
• c: 36.5768 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 48934.7 ± 1.9 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 4
• Space group number: 206
• Hermann-Mauguin space group symbol: I a -3
• Hall space group symbol: -I 2b 2c 3
• Residual factor for all reflections: 0.2527
• Residual factor for significantly intense reflections: 0.1824
• Weighted residual factors for significantly intense reflections: 0.4436
• Weighted residual factors for all reflections included in the refinement: 0.5144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.586
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No