Information card for entry 4110579

Structure parameters

• Common name: IR160
• Chemical name: IR160
• Formula: C19 H25 N O
• Calculated formula: C19 H25 N O
• SMILES: c1(c(cc(cc1c1ccccn1)C(C)(C)C)C(C)(C)C)O
• Title of publication: Concerted Proton-Electron Transfer in the Oxidation of Hydrogen-Bonded Phenols
• Authors of publication: Ian J. Rhile; Todd F. Markle; Hirotaka Nagao; Antonio G. DiPasquale; Oanh P. Lam; Mark A. Lockwood; Katrina Rotter; James M. Mayer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 6075 - 6088
• a: 18.492 ± 0.004 Å
• b: 10.077 ± 0.002 Å
• c: 27.86 ± 0.006 Å
• α: 90°
• β: 91.86 ± 0.03°
• γ: 90°
• Cell volume: 5188.8 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1129
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No