Information card for entry 4036589

Structure parameters

• Formula: C111 H171 B12 Cl9 N12
• Calculated formula: C111 H170 B12 Cl9 N12
• Title of publication: Self-Assembly of 4-(Diethylboryl)pyridine: Crystal Structures of the Cyclic Pentamer and Hexamer and Their Solvent-Dependent Selective Crystallization.
• Authors of publication: Wakabayashi, Shigeharu; Hori, Yuka; Komeda, Seiji; Shimizu, Yuki; Ohki, Yasuhiro; Horiuchi, Misaki; Itoh, Takahito; Sugihara, Yoshikazu; Tatsumi, Kazuyuki
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 6
• Pages of publication: 2399 - 2404
• a: 17.318 ± 0.005 Å
• b: 17.318 ± 0.005 Å
• c: 34.804 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9040 ± 5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1443
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.2098
• Weighted residual factors for all reflections included in the refinement: 0.2423
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No