Information card for entry 7708645

Structure parameters

• Formula: C39 H42 P2 S2
• Calculated formula: C39 H42 P2 S2
• SMILES: S(P(c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)C(C)C)P(=S)(c1ccccc1)c1ccccc1
• Title of publication: On the Reaction of Potassium Phosphide KP(iPr)Ter with Chalcogenes, Heteroallenes and Acyl Chloride
• Authors of publication: Schulz, Axel; Szych, Lilian; Pilopp, Yannic; Bresien, Jonas; Villinger, Alexander; Lüdtke, Karsten Paul
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 9.0993 ± 0.0007 Å
• b: 11.0707 ± 0.0009 Å
• c: 34.352 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3460.5 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0897
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No