Information card for entry 7716508

Structure parameters

• Formula: C80 H116 F12 I0.75 N13 O0.25 P4 Se4
• Calculated formula: C80 H116 F12 I0.754 N13 O0.246 P4 Se4
• Title of publication: Polydentate chalcogen bonding: anion trapping with a water-stable host compound carrying Se-CF₃ functions.
• Authors of publication: Beckmann, J. Louis; Tiessen, Natalia; Neumann, Beate; Stammler, Hans-Georg; Hoge, Berthold; Mitzel, Norbert W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 29
• Pages of publication: 12234 - 12239
• a: 10.7927 ± 0.0004 Å
• b: 20.0311 ± 0.0009 Å
• c: 21.5408 ± 0.001 Å
• α: 89.415 ± 0.004°
• β: 77.434 ± 0.004°
• γ: 87.161 ± 0.003°
• Cell volume: 4539.8 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.328
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No