Information card for entry 7716505

Structure parameters

• Formula: C40 H100 Br N13 P4
• Calculated formula: C40 H100 Br N13 P4
• 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: 12.6557 ± 0.0003 Å
• b: 23.7019 ± 0.0005 Å
• c: 17.6543 ± 0.0004 Å
• α: 90°
• β: 98.985 ± 0.002°
• γ: 90°
• Cell volume: 5230.7 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No