Information card for entry 7233189

Structure parameters

• Formula: C19 H18 N2 O3
• Calculated formula: C19 H18 N2 O3
• Title of publication: Spontaneous proton transfer in a series of amphoteric molecules under hydrostatic pressure
• Authors of publication: Yu, Binhong; Wang, Yi; Wang, Lingrui; Tan, Xiao; Zhang, Yumo; Wang, Kai; Li, Minjie; Zou, Bo; Zhang, Sean Xiao-An
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2019
• a: 17.361 ± 0.004 Å
• b: 25.237 ± 0.005 Å
• c: 7.5371 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3302.3 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0907
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No