Information card for entry 4509967

Structure parameters

• Formula: C25 H26 Cl N O4 S
• Calculated formula: C25 H26 Cl N O4 S
• SMILES: [C@H]([C@H](c1ccccc1)[NH3+])(c1ccccc1)O.c1(c(c2ccccc2s1)Cl)C(=O)[O-].C(C)O
• Title of publication: Preparation and Guest Release Properties of Supramolecular 3-Chlorobenzo[b]thiophene Heterocyclic Host Complex
• Authors of publication: Wakabayashi, Takashi; Amako, Tomoyuki; Tabata, Hideyuki; Kuroda, Reiko; Imai, Yoshitane
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 32
• a: 29.15 ± 0.003 Å
• b: 5.7776 ± 0.0007 Å
• c: 13.7903 ± 0.0016 Å
• α: 90°
• β: 91.043 ± 0.002°
• γ: 90°
• Cell volume: 2322.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1576
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No