Information card for entry 7135124

Structure parameters

• Chemical name: 3,5-dinitrobenzoic acid, 3-aminobenzoic acid
• Formula: C14 H11 N3 O8
• Calculated formula: C14 H11 N3 O8
• Title of publication: Design and synthesis of ternary multi-component crystals by sublimation.
• Authors of publication: Scheepers, Matthew C.; Haynes, Delia A.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• a: 8.4196 ± 0.0007 Å
• b: 13.3701 ± 0.0011 Å
• c: 13.4639 ± 0.0011 Å
• α: 90°
• β: 101.402 ± 0.001°
• γ: 90°
• Cell volume: 1485.7 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.1199
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.2107
• Weighted residual factors for all reflections included in the refinement: 0.2398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No