Information card for entry 2235692

Structure parameters

• Chemical name: Dicyclohexylammonium 3,5-dinitrobenzoate
• Formula: C19 H27 N3 O6
• Calculated formula: C19 H27 N3 O6
• SMILES: [O-]C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1.[NH2+](C1CCCCC1)C1CCCCC1
• Title of publication: Dicyclohexylammonium 3,5-dinitrobenzoate
• Authors of publication: Saeed, Sohail; Rashid, Naghmana; Hussain, Rizwan; Wong, Wing-Tak
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2168
• a: 9.564 ± 0.003 Å
• b: 10.722 ± 0.003 Å
• c: 20.805 ± 0.006 Å
• α: 87.294 ± 0.005°
• β: 83.226 ± 0.005°
• γ: 74.991 ± 0.005°
• Cell volume: 2046 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1467
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes