Information card for entry 4500798

Structure parameters

• Formula: C68 H57 Br8 O12 Si8
• Calculated formula: C64 H52 Br8 O12 Si8
• Title of publication: Halogen Bonding Motifs in Polyhedral Phenylsilsesquioxanes: Effects of Systematic Variations in Geometry or Substitution
• Authors of publication: Roll, Mark F.; Kampf, Jeffrey W.; Laine, Richard M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 10
• Pages of publication: 4360
• a: 20.5738 ± 0.001 Å
• b: 20.5738 ± 0.001 Å
• c: 36.261 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15349 ± 2 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No