Information card for entry 1517119

Structure parameters

• Formula: C54 H58 O45.5 S3
• Calculated formula: C54 H58 O45.5 S3
• SMILES: [C@@H]12[C@H](O)[C@@H](O)[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]6[C@H](O)[C@@H](O)[C@H](O[C@@H]7[C@H](O)[C@@H](O)[C@H](O[C@@H]8[C@H](O)[C@@H](O)[C@H](O2)[C@H](O8)CO)[C@H](O7)CO)[C@H](O6)CO)[C@H](O5)CO)[C@H](O4)CO)[C@H](O3)CO)[C@H](O1)CO.[C@@H]12[C@H](O)[C@@H](O)[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]6[C@H](O)[C@@H](O)[C@H](O[C@@H]7[C@H](O)[C@@H](O)[C@H](O[C@@H]8[C@H](O)[C@@H](O)[C@H](O2)[C@H](O8)CO)[C@H](O7)CO)[C@H](O6)CO)[C@H](O5)CO)[C@H](O4)CO)[C@H](O3)CO)[C@H](O1)CO.s1c(ccc1)c1sccc1.s1c(ccc1)c1sccc1.s1c(ccc1)c1sccc1.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Crystal Structure of the Complex of β-Cyclodextrin with Bithiophene and Their Oxidative Polymerization in Water
• Authors of publication: Takashima, Yoshinori; Oizumi, Yoshihumi; Sakamoto, Kazuya; Miyauchi, Masahiko; Kamitori, Shigehiro; Harada, Akira
• Journal of publication: Macromolecules
• Year of publication: 2004
• Journal volume: 37
• Journal issue: 11
• Pages of publication: 3962 - 3964
• a: 15.184 ± 0.012 Å
• b: 32.51 ± 0.02 Å
• c: 15.639 ± 0.01 Å
• α: 90°
• β: 102.62 ± 0.07°
• γ: 90°
• Cell volume: 7533 ± 9 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.171
• Residual factor for significantly intense reflections: 0.1163
• Weighted residual factors for significantly intense reflections: 0.2809
• Weighted residual factors for all reflections included in the refinement: 0.2937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.589
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1506865
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No