Information card for entry 7106933

Structure parameters

• Formula: C71.25 H12 O2 S3.5
• Calculated formula: C71.25 H12 O2 S3.5
• SMILES: s1c(ccc1)C1(CCCC(=O)OC)C23c4c5c6c7c8c9c6c6c%10c%11c%12c(c%13c%14c%12c%12c%15c%16c%17c%18c%19c%20c%21c%22c%23c(c%24c9c9c6c%11c%12c6c9c%24c%22c(c%17%21)c%156)c8c6c%23c%20c8c%19c9c(c%13C13c9c1c4c7c6c81)c%18c%14%16)c2c5%10.S=C=S.S=C=S
• Title of publication: Relationship between crystal packing and high electron mobility in the single crystal of thienyl-substituted methanofullerene
• Authors of publication: Jung Hee Choi; Tatsuhiko Honda; Shu Seki; Shunichi Fukuzumi
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 11213
• a: 9.9822 ± 0.0005 Å
• b: 16.1523 ± 0.0011 Å
• c: 25.744 ± 0.002 Å
• α: 104.099 ± 0.003°
• β: 99.991 ± 0.003°
• γ: 90.458 ± 0.003°
• Cell volume: 3959.3 ± 0.5 ų
• Cell temperature: 123.1 K
• Ambient diffraction temperature: 123 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 significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.1785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No