Information card for entry 4516275

Structure parameters

• Formula: C52 H68 Br4 O4 S4
• Calculated formula: C52 H68 Br4 O4 S4
• SMILES: Brc1cc2Sc3cc(Br)cc(Sc4c(OCCCCCCC)c(Sc5cc(Br)cc(Sc(c2OCCCCCCC)c1)c5OCCCCCCC)cc(Br)c4)c3OCCCCCCC
• 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: 9.8299 ± 0.0015 Å
• b: 17.253 ± 0.003 Å
• c: 18.068 ± 0.003 Å
• α: 102.319 ± 0.004°
• β: 104.777 ± 0.004°
• γ: 101.482 ± 0.005°
• Cell volume: 2788.5 ± 0.8 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.2837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No