Information card for entry 4036591

Structure parameters

• Formula: C57 H82 B5 N5
• Calculated formula: C57 H82 B5 N5
• SMILES: [n]12ccc(cc1)[B]([n]1ccc(cc1)[B]([n]1ccc(cc1)[B]([n]1ccc(cc1)[B]([n]1ccc(cc1)[B]2(CC)CC)(CC)CC)(CC)CC)(CC)CC)(CC)CC.c1ccccc1.c1ccccc1
• 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: 10.85 ± 0.002 Å
• b: 11.342 ± 0.002 Å
• c: 24.34 ± 0.004 Å
• α: 93.698 ± 0.003°
• β: 95.893 ± 0.003°
• γ: 111.738 ± 0.004°
• Cell volume: 2750.5 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1647
• Weighted residual factors for all reflections included in the refinement: 0.1797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No