Information card for entry 1549413

Structure parameters

• Common name: Diisopropylammonium hydrogen phthalate
• Chemical name: Diisopropylammonium hydrogen phthalate
• Formula: C14 H21 N O4
• Calculated formula: C14 H21 N O4
• SMILES: [O-]C(=O)c1c(C(O)=O)cccc1.[NH2+](C(C)C)C(C)C
• Title of publication: Diisopropylammonium hydrogen phthalate
• Authors of publication: Seye, Dame; Diop, Libasse; Diop, Cheikh Abdoul Khadir; Geiger, David K.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 5
• Pages of publication: x180704
• a: 8.16 ± 0.003 Å
• b: 14.876 ± 0.005 Å
• c: 12.549 ± 0.005 Å
• α: 90°
• β: 93.192 ± 0.009°
• γ: 90°
• Cell volume: 1520.9 ± 1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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 all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes