Information card for entry 2206979

Structure parameters

• Chemical name: 4-Methylpiperazin-1-ium 2-amino-5-iodobenzoate
• Formula: C12 H18 I N3 O2
• Calculated formula: C12 H18 I N3 O2
• SMILES: Ic1cc(c(N)cc1)C(=O)[O-].[NH2+]1CCN(CC1)C
• Title of publication: 4-Methylpiperazin-1-ium 2-amino-5-iodobenzoate
• Authors of publication: Zhu, Mu-Lan; Guo, Ming-Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3310 - o3311
• a: 14.829 ± 0.003 Å
• b: 7.3472 ± 0.0014 Å
• c: 13.713 ± 0.003 Å
• α: 90°
• β: 95.313 ± 0.003°
• γ: 90°
• Cell volume: 1487.6 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes