Information card for entry 7037380

Structure parameters

• Formula: C34 H25 O4 P S3
• Calculated formula: C34 H25 O4 P S3
• SMILES: P1(=S)(c2c3cc(OC)cc(OC)c3c3scc4c5cscc5C(=C1c1cc(OC)cc(OC)c1)c2c34)c1ccccc1
• 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: 9.843 ± 0.001 Å
• b: 11.691 ± 0.001 Å
• c: 13.887 ± 0.001 Å
• α: 101.061 ± 0.002°
• β: 101.113 ± 0.002°
• γ: 103.285 ± 0.002°
• Cell volume: 1478.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No