Information card for entry 2237507

Structure parameters

• Common name: 5-Amino-6-methylquinolin-1-ium hydrogen malonate‒malonic acid (2/1)
• Chemical name: 5-Amino-6-methylquinolin-1-ium 2-carboxyacetate‒malonic acid (2/1)
• Formula: C29 H32 N4 O12
• Calculated formula: C29 H32 N4 O12
• SMILES: c1ccc2c(N)c(ccc2[nH+]1)C.O=C(O)CC(=O)[O-].O=C(O)CC(=O)O.c1ccc2c(c(ccc2[nH+]1)C)N.O=C(O)CC(=O)[O-]
• Title of publication: 5-Amino-6-methylquinolin-1-ium hydrogen malonate‒malonic acid (2/1)
• Authors of publication: Thanigaimani, Kaliyaperumal; Khalib, Nuridayanti Che; Arshad, Suhana; Razak, Ibrahim Abdul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o319 - o320
• a: 24.701 ± 0.002 Å
• b: 4.853 ± 0.0004 Å
• c: 25.063 ± 0.002 Å
• α: 90°
• β: 95.321 ± 0.003°
• γ: 90°
• Cell volume: 2991.5 ± 0.4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes