Information card for entry 4516277

Structure parameters

• Formula: C60 H84 Br4 O4 S4
• Calculated formula: C60 H84 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: 9.9154 ± 0.0004 Å
• b: 15.7592 ± 0.0006 Å
• c: 20.6523 ± 0.0008 Å
• α: 85.7936 ± 0.0011°
• β: 83.0114 ± 0.0011°
• γ: 76.4902 ± 0.0011°
• Cell volume: 3111.1 ± 0.2 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: 0.0382
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No