Information card for entry 2014112

Structure parameters

• Chemical name: 1-Methylpiperazine-1,4-diium 4-nitrophthalate(2-) 4-nitrophthalic acid monohydrate
• Formula: C21 H24 N4 O13
• Calculated formula: C21 H24 N4 O13
• SMILES: N(=O)(=O)c1cc(c(cc1)C(=O)O)C(=O)O.N(=O)(=O)c1cc(c(cc1)C(=O)[O-])C(=O)[O-].[NH+]1(CC[NH2+]CC1)C.O
• Title of publication: 1-Methylpiperazine-1,4-diium 4-nitrophthalate(2‒) 4-nitrophthalic acid monohydrate
• Authors of publication: Guo Ming-Lin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o690 - o692
• a: 7.882 ± 0.002 Å
• b: 12.05 ± 0.003 Å
• c: 12.602 ± 0.004 Å
• α: 90°
• β: 99.273 ± 0.005°
• γ: 90°
• Cell volume: 1181.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes