Information card for entry 4516273

Structure parameters

• Formula: C44 H52 Br4 O4 S4
• Calculated formula: C44 H52 Br4 O4 S4
• SMILES: Brc1cc2c(c(c1)Sc1cc(cc(Sc3cc(cc(c3OCCCCC)Sc3cc(cc(S2)c3OCCCCC)Br)Br)c1OCCCCC)Br)OCCCCC
• 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: 19.9445 ± 0.0014 Å
• b: 15.5065 ± 0.001 Å
• c: 17.0986 ± 0.0011 Å
• α: 90°
• β: 117.056 ± 0.002°
• γ: 90°
• Cell volume: 4709.4 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No