Information card for entry 2209261

Structure parameters

• Chemical name: 4-Amino-(1-ethoxycarbonylmethyl)pyridinium iodide
• Formula: C9 H13 I N2 O2
• Calculated formula: C9 H13 I N2 O2
• SMILES: [I-].O(C(=O)C[n+]1ccc(N)cc1)CC
• Title of publication: 4-Amino-(1-ethoxycarbonylmethyl)pyridinium iodide
• Authors of publication: Seethalakshmi, T.; Venkatesan, P.; Fronczek, F. R.; Kaliannan, P.; Thamotharan, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2560 - o2562
• a: 12.5402 ± 0.0015 Å
• b: 9.8173 ± 0.001 Å
• c: 19.135 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2355.7 ± 0.4 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes