Information card for entry 2221311

Structure parameters

• Common name: Gabapentinium picrate
• Chemical name: [1-(Carboxymethyl)cyclohexyl]methanaminium 2,4,6-trinitrophenolate
• Formula: C15 H20 N4 O9
• Calculated formula: C15 H20 N4 O9
• SMILES: c1(cc(cc(c1[O-])N(=O)=O)N(=O)=O)N(=O)=O.C1(CCCCC1)(C[NH3+])CC(=O)O
• Title of publication: Gabapentinium picrate
• Authors of publication: Li, Hongqi; Yathirajan, H. S.; Mallesha, L.; Mohana, K. N.; Narayana, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o783
• a: 11.576 ± 0.002 Å
• b: 7.7312 ± 0.0016 Å
• c: 19.973 ± 0.004 Å
• α: 90°
• β: 91.425 ± 0.002°
• γ: 90°
• Cell volume: 1787 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1666
• Weighted residual factors for all reflections included in the refinement: 0.1818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes