Information card for entry 2208479

Structure parameters

• Chemical name: Adamantane-1-ammonium 2-nitrobenzoate
• Formula: C17 H22 N2 O4
• Calculated formula: C17 H22 N2 O4
• SMILES: N(=O)(=O)c1c(cccc1)C(=O)[O-].[NH3+]C12CC3CC(CC(C1)C3)C2
• Title of publication: Adamantane-1-ammonium 2-nitrobenzoate
• Authors of publication: Yin-Hua He; Yi-Hang Wen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1312 - o1313
• a: 13.155 ± 0.003 Å
• b: 6.494 ± 0.0013 Å
• c: 20.608 ± 0.004 Å
• α: 90°
• β: 105.63 ± 0.03°
• γ: 90°
• Cell volume: 1695.4 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes