Information card for entry 7219340

Structure parameters

• Formula: C25 H27 N O4 S
• Calculated formula: C25 H27 N O4 S
• SMILES: [C@H]([C@H](c1ccccc1)[NH3+])(c1ccccc1)O.c1c(c2ccccc2s1)CC(=O)[O-].CO
• Title of publication: Tunability of guest release properties and crystal structures in a supramolecular benzothiophene heterocyclic host complex
• Authors of publication: Wakabayashi, Takashi; Kitamura, Sayaka; Tabata, Hideyuki; Kuroda, Reiko; Imai, Yoshitane
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 16
• Pages of publication: 3064
• a: 5.9244 ± 0.0007 Å
• b: 13.4171 ± 0.0016 Å
• c: 29.058 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2309.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1012
• Residual factor for significantly intense reflections: 0.0882
• Weighted residual factors for significantly intense reflections: 0.2018
• Weighted residual factors for all reflections included in the refinement: 0.2097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No