Information card for entry 7250925

Structure parameters

• Formula: C12 H9 N3 O
• Calculated formula: C12 H9 N3 O
• Title of publication: Proton transfer across four-member hydrogen bonded network prefers over six-member hydrogen bonded network: Lactim-Lactam vs Imine-Amine photoisomerization
• Authors of publication: Santra, Souvik; Mondal, Rintu; Guchhait, Nikhil
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2025
• a: 12.478 ± 0.003 Å
• b: 6.1791 ± 0.0018 Å
• c: 13.853 ± 0.003 Å
• α: 90°
• β: 113.521 ± 0.008°
• γ: 90°
• Cell volume: 979.4 ± 0.4 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 159.95 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: 0.1295
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.2222
• Weighted residual factors for all reflections included in the refinement: 0.2976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1664
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No