Information card for entry 4500797

Structure parameters

• Formula: C104 H88 I12 O18 Si12
• Calculated formula: C104 H88 I12 O18 Si12
• SMILES: c1(ccc(cc1)I)[Si]12O[Si]3(c4ccc(I)cc4)O[Si]4(O[Si]5(O[Si](O1)(c1ccc(I)cc1)O[Si]1(O[Si]6(O[Si](O[Si](O3)(c3ccc(I)cc3)O[Si](O4)(c3ccc(cc3)I)O[Si](O6)(c3ccc(I)cc3)O[Si](O5)(O1)c1ccc(I)cc1)(O2)c1ccc(I)cc1)c1ccc(I)cc1)c1ccc(I)cc1)c1ccc(I)cc1)c1ccc(I)cc1.c1(cccc(c1)C)C.c1(cc(ccc1)C)C.c1(cccc(c1)C)C.c1(cc(ccc1)C)C
• 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: 32.082 ± 0.009 Å
• b: 14.704 ± 0.004 Å
• c: 28.755 ± 0.008 Å
• α: 90°
• β: 118.438 ± 0.004°
• γ: 90°
• Cell volume: 11928 ± 6 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1064
• Residual factor for significantly intense reflections: 0.0919
• Weighted residual factors for significantly intense reflections: 0.2732
• Weighted residual factors for all reflections included in the refinement: 0.2885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No