Information card for entry 4516274

Structure parameters

• Formula: C48 H60 Br4 O4 S4
• Calculated formula: C48 H60 Br4 O4 S4
• SMILES: Brc1cc2Sc3cc(Br)cc(Sc4c(OCCCCCC)c(Sc5cc(Br)cc(Sc(c2OCCCCCC)c1)c5OCCCCCC)cc(Br)c4)c3OCCCCCC
• 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: 11.4552 ± 0.0004 Å
• b: 13.7098 ± 0.0006 Å
• c: 32.1984 ± 0.001 Å
• α: 90°
• β: 95.2444 ± 0.0012°
• γ: 90°
• Cell volume: 5035.5 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No