Information card for entry 1553701

Structure parameters

• Formula: C39 H50 N2 O S4
• Calculated formula: C39 H50 N2 O S4
• SMILES: c1(cccs1)c1sc(cc1CCCCCCCC)c1nnc(cc1)c1sc(c(c1)CCCCCCCC)c1sccc1.O=C(C)C
• Title of publication: Synthesis and properties of open-cage fullerene C60 derivatives: impact of the extended π-conjugation
• Authors of publication: Hashikawa, Yoshifumi; Yasui, Hidefumi; Kurotobi, Kei; Murata, Yasujiro
• Journal of publication: Materials Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 2
• Journal issue: 2
• Pages of publication: 206
• a: 7.622 ± 0.003 Å
• b: 14.074 ± 0.005 Å
• c: 18.644 ± 0.007 Å
• α: 108.82 ± 0.004°
• β: 99.259 ± 0.005°
• γ: 95.596 ± 0.003°
• Cell volume: 1844.3 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No