Information card for entry 7716507

Structure parameters

• Formula: C80 H116 Br0.76 F12 N13 O0.24 P4 Se4
• Calculated formula: C80 H116 Br0.766 F12 N13 O0.234 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: 10.76527 ± 0.00016 Å
• b: 19.8662 ± 0.0002 Å
• c: 21.4344 ± 0.0005 Å
• α: 90.3453 ± 0.0013°
• β: 100.62 ± 0.0016°
• γ: 92.8667 ± 0.0011°
• Cell volume: 4499.37 ± 0.13 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: 0.0592
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1629
• Weighted residual factors for all reflections included in the refinement: 0.1652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No