Information card for entry 4509969

Structure parameters

• Formula: C27 H30 Cl N O4 S
• Calculated formula: C27 H30 Cl N O4 S
• SMILES: OCCCC.[C@H]([C@H](c1ccccc1)[NH3+])(c1ccccc1)O.c1(c(c2ccccc2s1)Cl)C(=O)[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: 13.626 ± 0.003 Å
• b: 5.771 ± 0.0012 Å
• c: 17.465 ± 0.004 Å
• α: 90°
• β: 109.134 ± 0.004°
• γ: 90°
• Cell volume: 1297.5 ± 0.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.1325
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.1909
• Weighted residual factors for all reflections included in the refinement: 0.2237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No