Information card for entry 1548300

Structure parameters

• Formula: C34 H52 B2 N2 O2
• Calculated formula: C34 H52 B2 N2 O2
• SMILES: O1C(C)(C)C(OB1N(C(C)(C)C)[B](=C(c1c(cc(cc1C)C)C)c1c(C)cc(cc1C)C)C#[N]C(C)(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: 12.796 ± 0.004 Å
• b: 18.047 ± 0.005 Å
• c: 15.325 ± 0.005 Å
• α: 90°
• β: 110.858 ± 0.004°
• γ: 90°
• Cell volume: 3307.1 ± 1.8 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0899
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No