Information card for entry 4516276

Structure parameters

• Formula: C56 H76 Br4 O4 S4
• Calculated formula: C56 H76 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: 9.9105 ± 0.0005 Å
• b: 18.2692 ± 0.001 Å
• c: 18.3716 ± 0.0014 Å
• α: 68.024 ± 0.001°
• β: 79.287 ± 0.002°
• γ: 74.945 ± 0.002°
• Cell volume: 2964.1 ± 0.3 ų
• Cell temperature: 140 K
• Ambient diffraction temperature: 140 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 all reflections: 0.1219
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.2081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No