Information card for entry 7037379

Structure parameters

• Formula: C60 H34 P2 S6
• Calculated formula: C60 H34 P2 S6
• Title of publication: Synthesis and electronic properties of polycyclic aromatic hydrocarbons doped with phosphorus and sulfur.
• Authors of publication: Delaunay, W.; Szűcs, R; Pascal, S.; Mocanu, A.; Bouit, P.-A.; Nyulászi, L; Hissler, M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 5
• Pages of publication: 1896 - 1903
• a: 10.3219 ± 0.0004 Å
• b: 14.7114 ± 0.0005 Å
• c: 15.3878 ± 0.0006 Å
• α: 90°
• β: 100.192 ± 0.002°
• γ: 90°
• Cell volume: 2299.76 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0779
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1405
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No