Information card for entry 7123951

Structure parameters

• Formula: C18 H18 N3 O3 P Se
• Calculated formula: C18 H18 N3 O3 P Se
• 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: 9.8993 ± 0.0007 Å
• b: 10.0421 ± 0.0007 Å
• c: 10.7965 ± 0.0008 Å
• α: 77.237 ± 0.006°
• β: 78.194 ± 0.006°
• γ: 66.81 ± 0.007°
• Cell volume: 953.87 ± 0.13 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No