Information card for entry 7154136

Structure parameters

• Formula: C15 H15 N
• Calculated formula: C15 H15 N
• Title of publication: Synthesis of nitriles via palladium-catalyzed water shuffling from amides to acetonitrile.
• Authors of publication: Zhang, Wandi; Haskins, Christopher W.; Yang, Yang; Dai, Mingji
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 45
• Pages of publication: 9109 - 9112
• a: 7.7019 ± 0.0004 Å
• b: 9.4338 ± 0.0005 Å
• c: 10.0092 ± 0.0005 Å
• α: 63.0521 ± 0.0008°
• β: 68.8273 ± 0.0007°
• γ: 71.1657 ± 0.0008°
• Cell volume: 593.34 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1426
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No