Information card for entry 4500799

Structure parameters

• Formula: C49 H24 Br16 O12 S2 Si8
• Calculated formula: C49 H24 Br16 O12 S2 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: 12.7172 ± 0.0009 Å
• b: 12.7392 ± 0.0009 Å
• c: 13.089 ± 0.0009 Å
• α: 97.592 ± 0.001°
• β: 109.075 ± 0.001°
• γ: 116.231 ± 0.001°
• Cell volume: 1699.3 ± 0.2 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 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: 0.0313
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No