Information card for entry 7233857

Structure parameters

• Common name: (TTF3)(C70)2(PhCl)2
• Chemical name: (TTF3)(C70)2(PhCl)2
• Formula: C186 H38 Cl2 S8
• Calculated formula: C186 H38 Cl2 S8
• SMILES: C1(=C2SC(=C(S2)Sc2ccc(cc2)C)Sc2ccc(cc2)C)SC(=C(S1)Sc1ccc(cc1)C)Sc1ccc(cc1)C.c12c3c4c5c1c1c6c7c2c2c8c7c7c9c6c6c1c1c%10c%11c%12c%13c%10c%10c%14c%15c%13c%13c%16c%15c%15c%17c%18c%16c%16c%19c%18c%18c%20c(c8c8c%20c%19c%19c(c9c(c9c%12c%13c%16c%199)c6%11)c78)c6c7c(c3c26)c2c(c%15c%14c(c%10c51)c42)c%17c%187.c12c3c4c5c1c1c6c7c2c2c8c7c7c9c%10c%11c%12c(c%13c2c3c2c%13c3c%13c%14c%15c%16c%17c%18c%19c%20c%21c(c%22c%20c%20c%23c%19c%17c%17c%19c%16c(c%15c%123)c%11c3c9c9c7c6c6c1c(c%20c1c%23c%17c(c%193)c9c61)c5%22)c4c2c%13c%21c%14%18)c8%10.c1(ccccc1)Cl.c1(ccccc1)Cl
• Title of publication: Inclusion complexes of fullerenes with flexible tetrathiafulvalene derivatives bearing four aryls through sulfur bridges
• Authors of publication: Jibin Sun; Xiaofeng Lu; Manabu Ishikawa; Yoshiaki Nakano; Shangxi Zhang; Jinlian Zhao,; Yongliang Shao; Zhaohui Wang; Hideki Yamochi; Xiangfeng Shao
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2014
• Journal volume: 2
• Pages of publication: 8071 - 8076
• a: 21.5671 ± 0.0018 Å
• b: 21.3847 ± 0.0017 Å
• c: 45.525 ± 0.004 Å
• α: 90°
• β: 90.307 ± 0.001°
• γ: 90°
• Cell volume: 20996 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1321
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.1739
• Weighted residual factors for all reflections included in the refinement: 0.1911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No