Information card for entry 1503833

Structure parameters

• Formula: C95 H14 N O2 S6 Sc3
• Calculated formula: C95 H14 N O2 S6 Sc3
• SMILES: N([Sc])([Sc])[Sc].c12c3c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c(c1c1c3c3c5c7c5c9c%11c7c%13c%15c9c%17c%19c1c1c3c5c7c91)c1c3c%18c5c%16c7c%14c9c%12c%11c%10c%10c8c8c6c6c4c4c(c1c1c3c3c5c7c5c9c%11c7c%10c8c8c6c4c1c1c8c7c5c31)C2(c1ccccc1)CCCC(=O)OC.S=C=S.S=C=S.S=C=S
• Title of publication: Syntheses and structures of phenyl-C81-butyric acid methyl esters (PCBMs) from M3N@C80.
• Authors of publication: Shu, Chunying; Xu, Wei; Slebodnick, Carla; Champion, Hunter; Fu, Wujun; Reid, Jonathan E.; Azurmendi, Hugo; Wang, Chunru; Harich, Kim; Dorn, Harry C.; Gibson, Harry W.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 8
• Pages of publication: 1753 - 1756
• a: 10.9346 ± 0.0003 Å
• b: 14.4078 ± 0.0003 Å
• c: 17.2479 ± 0.0004 Å
• α: 91.3635 ± 0.0018°
• β: 93.6193 ± 0.0018°
• γ: 91.7519 ± 0.0019°
• Cell volume: 2709.71 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No