Information card for entry 4509968

Structure parameters

• Formula: C26 H28 Cl N O4 S
• Calculated formula: C26 H28 Cl N O4 S
• SMILES: c1(c(C(=O)[O-])sc2ccccc12)Cl.c1(ccccc1)[C@@H]([C@@H](c1ccccc1)O)[NH3+].CCCO
• 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: 13.662 ± 0.005 Å
• b: 5.636 ± 0.0018 Å
• c: 31.744 ± 0.011 Å
• α: 90°
• β: 101.091 ± 0.005°
• γ: 90°
• Cell volume: 2398.6 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.2216
• Weighted residual factors for all reflections included in the refinement: 0.2413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No