Information card for entry 2203461

Structure parameters

• Common name: icyclohexylaminium 4-nitroanthranilate
• Chemical name: N-cyclohexylcyclohexanaminium 2-amino-4-nitrobenzoate
• Formula: C19 H29 N3 O4
• Calculated formula: C19 H29 N3 O4
• SMILES: [NH2+](C1CCCCC1)C1CCCCC1.O=N(=O)c1cc(N)c(cc1)C(=O)[O-]
• Title of publication: Dicyclohexylaminium 4-nitroanthranilate
• Authors of publication: Graham Smith; Urs D. Wermuth; Peter C. Healy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o684 - o686
• a: 12.486 ± 0.002 Å
• b: 13.196 ± 0.0019 Å
• c: 12.068 ± 0.002 Å
• α: 98.775 ± 0.014°
• β: 90.839 ± 0.014°
• γ: 98.86 ± 0.012°
• Cell volume: 1940.2 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0843
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes