Information card for entry 2218474

Structure parameters

• Chemical name: Bis(isobutylammonium) phthalate monohydrate
• Formula: C16 H30 N2 O5
• Calculated formula: C16 H30 N2 O5
• SMILES: [O-]C(=O)c1ccccc1C(=O)[O-].O.[NH3+]CC(C)C.[NH3+]CC(C)C
• Title of publication: Bis(isobutylammonium) phthalate monohydrate
• Authors of publication: Norzalida, Zakaria; Ariffin, Azhar; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1152
• a: 8.8647 ± 0.0004 Å
• b: 9.434 ± 0.0005 Å
• c: 12.9119 ± 0.0006 Å
• α: 72.298 ± 0.003°
• β: 79.449 ± 0.003°
• γ: 69.059 ± 0.003°
• Cell volume: 957.37 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1164
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes