Information card for entry 1548298

Structure parameters

• Formula: C26 H34 B2 O4
• Calculated formula: C26 H34 B2 O4
• SMILES: O1C(C)(C)C(OB1O/C(=[B](\C#[O])c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(C)C
• Title of publication: Facile scission of isonitrile carbon-nitrogen triple bond using a diborane(4) reagent
• Authors of publication: Hiroki Asakawa; Ka-Ho Lee; Zhenyang Lin; Makoto Yamashita
• Journal of publication: Nature Communications
• Year of publication: 2014
• Journal volume: 5
• Pages of publication: 4245
• a: 15.238 ± 0.005 Å
• b: 10.705 ± 0.004 Å
• c: 16.004 ± 0.006 Å
• α: 90°
• β: 107.762 ± 0.005°
• γ: 90°
• Cell volume: 2486.2 ± 1.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• 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: 0.0871
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.208
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No