Information card for entry 4516278

Structure parameters

• Formula: C64 H92 Br4 O4 S4
• Calculated formula: C64 H92 Br4 O4 S4
• Title of publication: Halogen Interactions in Macrocyclic Thiacalix[4]arene Systems
• Authors of publication: Yamada, Manabu; Hamada, Fumio
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 4
• Pages of publication: 1889
• a: 9.846 ± 0.0005 Å
• b: 16.6008 ± 0.0007 Å
• c: 21.028 ± 0.0008 Å
• α: 91.888 ± 0.001°
• β: 96.1206 ± 0.0014°
• γ: 105.843 ± 0.0012°
• Cell volume: 3280.7 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No