Information card for entry 7153908

Structure parameters

• Common name: Cyclic Trimer of 3-(Diethylborylethynyl)pyridine
• Formula: C36 H48 B3 N3 O3
• Calculated formula: C36 H48 B3 N3 O3
• SMILES: O(c1c[n]2cc(c1)C#C[B]([n]1cc(OC)cc(c1)C#C[B]([n]1cc(OC)cc(c1)C#C[B]2(CC)CC)(CC)CC)(CC)CC)C
• Title of publication: The structure of 3-(diethylborylethynyl)pyridine: a nonplanarly arranged cyclic trimer.
• Authors of publication: Wakabayashi, Shigeharu; Kuse, Mitsumi; Kida, Aimi; Komeda, Seiji; Tatsumi, Kazuyuki; Sugihara, Yoshikazu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 29
• Pages of publication: 5382 - 5387
• a: 18.3878 ± 0.0011 Å
• b: 7.5278 ± 0.0005 Å
• c: 26.7776 ± 0.0015 Å
• α: 90°
• β: 100.221 ± 0.002°
• γ: 90°
• Cell volume: 3647.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1137
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No