Information card for entry 1571372

Structure parameters

• Formula: C15 H13 N O5
• Calculated formula: C15 H13 N O5
• Title of publication: Crystal property engineering using molecular-supramolecular equivalence: mechanical property alteration in hydrogen bonded systems.
• Authors of publication: Mondal, Saikat; Reddy, C. Malla; Saha, Subhankar
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 10
• Pages of publication: 3578 - 3587
• a: 6.9794 ± 0.0001 Å
• b: 7.6259 ± 0.0001 Å
• c: 12.3471 ± 0.0001 Å
• α: 93.144 ± 0.001°
• β: 97.362 ± 0.001°
• γ: 94.061 ± 0.001°
• Cell volume: 648.752 ± 0.014 ų
• Cell temperature: 100.01 ± 0.12 K
• Ambient diffraction temperature: 100.01 ± 0.12 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No