Information card for entry 7214620

Structure parameters

• Common name: 2-((2,6-dimethylphenyl)amino)-N,N-dimethyl-2-oxoethanaminium 2,4,6-trioxohexahydropyrimidin-5-ide
• Chemical name: 2-[(2,6-dimethylphenyl)amino]-N,N-dimethyl-2-oxoethanaminium 2,4,6-trioxohexahydropyrimidin-5-ide
• Formula: C18 H26 N4 O4
• Calculated formula: C18 H26 N4 O4
• SMILES: N1C(=O)NC([O-])=CC1=O.O=C(Nc1c(cccc1C)C)C[NH+](CC)CC
• Title of publication: Lidocaine barbiturate: a promising material for second harmonic generation
• Authors of publication: Gryl, Marlena; Kozieł, Marcin; Stadnicka, Katarzyna; Matulková, Irena; Němec, Ivan; Tesařová, Naďa; Němec, Petr
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 17
• Pages of publication: 3275
• a: 11.144 ± 0.0002 Å
• b: 11.45 ± 0.0002 Å
• c: 14.8721 ± 0.0003 Å
• α: 90°
• β: 92.6884 ± 0.0011°
• γ: 90°
• Cell volume: 1895.57 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No