Information card for entry 4500795

Structure parameters

• Formula: C52 H40 I8 O14 Si8
• Calculated formula: C48 H32 I8 O12 Si8
• SMILES: c1(ccc(cc1)I)[Si]12O[Si]3(c4ccc(cc4)I)O[Si]4(c5ccc(I)cc5)O[Si]5(c6ccc(cc6)I)O[Si](O[Si](O4)(O2)c2ccc(I)cc2)(c2ccc(cc2)I)O[Si](c2ccc(I)cc2)(O1)O[Si](O3)(c1ccc(I)cc1)O5
• 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: 20.0403 ± 0.0011 Å
• b: 20.0403 ± 0.0011 Å
• c: 21.4606 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8618.9 ± 0.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 87
• Hermann-Mauguin space group symbol: I 4/m
• Hall space group symbol: -I 4
• Residual factor for all reflections: 0.0915
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.2186
• Weighted residual factors for all reflections included in the refinement: 0.2302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No