Information card for entry 7123952

Structure parameters

• Formula: C18 H18 N3 P S4
• Calculated formula: C18 H18 N3 P S4
• Title of publication: Self-assembly of M4L4 Tetrahedral Cages Incorporating Pendant P=S and P=Se Functionalised Ligands
• Authors of publication: Butler, Patrick; Kruger, Paul; Ward, Jas S.
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 9.7504 ± 0.0005 Å
• b: 10.5449 ± 0.0003 Å
• c: 19.957 ± 0.0007 Å
• α: 91.015 ± 0.003°
• β: 92.969 ± 0.004°
• γ: 98.585 ± 0.004°
• Cell volume: 2025.53 ± 0.14 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.1044
• Residual factor for significantly intense reflections: 0.0894
• Weighted residual factors for significantly intense reflections: 0.2449
• Weighted residual factors for all reflections included in the refinement: 0.2565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No