Information card for entry 7248904

Structure parameters

• Formula: C14 H8 Br N O3
• Calculated formula: C14 H8 Br N O3
• Title of publication: Switching of Photoinduced Proton Transfer from One Six Member Hydrogen Bonded Ring to Other: A Molecule of Hydrazine and pH Sensor
• Authors of publication: Bhakta, Viki; Guchhait, Nikhil
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2024
• a: 4.775 ± 0.0002 Å
• b: 11.0709 ± 0.0005 Å
• c: 22.9812 ± 0.0009 Å
• α: 90°
• β: 95.654 ± 0.001°
• γ: 90°
• Cell volume: 1208.96 ± 0.09 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 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: 0.0487
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No