Information card for entry 4118853

Structure parameters

• Formula: C60 H60 S6
• Calculated formula: C60 H60 S6
• Title of publication: Hexathienocoronenes: Synthesis and Self-Organization
• Authors of publication: Long Chen; Sreenivasa R. Puniredd; Yuan-Zhi Tan; Martin Baumgarten; Ute Zschieschang; Volker Enkelmann; Wojciech Pisula; Xinliang Feng; Hagen Klauk; Klaus Müllen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 17869 - 17872
• a: 13.8948 ± 0.0009 Å
• b: 14.4076 ± 0.0008 Å
• c: 14.5193 ± 0.0007 Å
• α: 61.552 ± 0.003°
• β: 70.858 ± 0.003°
• γ: 74.447 ± 0.003°
• Cell volume: 2392.3 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1133
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No