Information card for entry 4118854

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: 7.9799 ± 0.0002 Å
• b: 17.2385 ± 0.0006 Å
• c: 18.5251 ± 0.0006 Å
• α: 109.097 ± 0.0015°
• β: 91.517 ± 0.002°
• γ: 93.5899 ± 0.0019°
• Cell volume: 2400.39 ± 0.13 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: 0.095
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for all reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections included in the refinement: 0.0613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1372
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No