Information card for entry 2023247

Structure parameters

• Chemical name: 2-Methoxy-5-nitroaniline
• Formula: C7 H8 N2 O3
• Calculated formula: C7 H8 N2 O3
• SMILES: O(c1ccc(N(=O)=O)cc1N)C
• Title of publication: Color center creation by dipole stacking in crystals of 2-methoxy-5-nitroaniline
• Authors of publication: Filley, Jonathan
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 10
• a: 7.14981 ± 0.00011 Å
• b: 9.79512 ± 0.00011 Å
• c: 10.74206 ± 0.00014 Å
• α: 90°
• β: 96.9437 ± 0.0014°
• γ: 90°
• Cell volume: 746.784 ± 0.017 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No