Information card for entry 2210274

Structure parameters

• Chemical name: 2-[2-(Methylammonio)ethyliminiomethyl]-4-nitrophenolate nitrate
• Formula: C10 H14 N4 O6
• Calculated formula: C10 H14 N4 O6
• SMILES: O=N(=O)c1cc(c([O-])cc1)/C=[NH+]/CC[NH2+]C.O=N(=O)[O-]
• Title of publication: 2-[2-(Methylammonio)ethyliminiomethyl]-4-nitrophenolate nitrate
• Authors of publication: Zhao, Li-Fang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3970 - o3971
• a: 7.119 ± 0.002 Å
• b: 16.922 ± 0.004 Å
• c: 20.671 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2490.2 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1365
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes