Information card for entry 2216008

Structure parameters

• Common name: Isopropylaminium N-isopropyloxalamate monohydrate
• Chemical name: Isopropylammonium (isopropylaamino)oxoacetate monohydrate
• Formula: C8 H20 N2 O4
• Calculated formula: C8 H20 N2 O4
• SMILES: [O-]C(=O)C(=O)NC(C)C.[NH3+]C(C)C.O
• Title of publication: Isopropylammonium (isopropylamino)oxoacetate monohydrate
• Authors of publication: Xia Sheng; Christoph E. Strasser; H. G. Raubenheimer; Robert C. Luckay
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4361 - o4361
• a: 7.172 ± 0.004 Å
• b: 9.154 ± 0.005 Å
• c: 9.472 ± 0.005 Å
• α: 104.372 ± 0.008°
• β: 105.944 ± 0.008°
• γ: 94.731 ± 0.008°
• Cell volume: 571.6 ± 0.5 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: 0.0494
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes