Information card for entry 2312429

Structure parameters

• Chemical name: Acridin-10-ium 4-nitrobenzoate
• Formula: C20 H14 N2 O4
• Calculated formula: C20 H14 N2 O4
• SMILES: O=C([O-])c1ccc(N(=O)=O)cc1.[nH+]1c2c(cc3c1cccc3)cccc2
• Title of publication: Crystal structure, intermolecular interactions, charge-density distribution and ADME properties of the acridinium 4-nitrobenzoate and 2-amino-3-methylpyridinium 4-nitrobenzoate salts: a combined experimental and theoretical study.
• Authors of publication: Balasubramanian, Hemalatha; Mariappan, Petchi Raman; Poomani, Kumaradhas
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 4
• a: 7.6186 ± 0.0002 Å
• b: 9.4985 ± 0.0002 Å
• c: 11.9173 ± 0.0003 Å
• α: 105.38 ± 0.001°
• β: 95.005 ± 0.001°
• γ: 93.78 ± 0.001°
• Cell volume: 824.78 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.158
• Weighted residual factors for all reflections included in the refinement: 0.1659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes