Information card for entry 2237739

Structure parameters

• Chemical name: Piperazine-1,4-diium bis(2,4,5-tricarboxybenzoate) dihydrate
• Formula: C24 H26 N2 O18
• Calculated formula: C24 H26 N2 O18
• SMILES: c1(c(cc(c(c1)C(=O)O)C(=O)O)C(=O)[O-])C(=O)O.[NH2+]1CC[NH2+]CC1.O.c1(cc(c(cc1C(=O)[O-])C(=O)O)C(=O)O)C(=O)O.O
• Title of publication: Piperazine-1,4-diium bis(2,4,5-tricarboxybenzoate) dihydrate
• Authors of publication: Narayanam, Nagaraju; Gangu, Kranthi Kumar; Kurra, Balakrishna; Mukkamala, Saratchandra Babu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o574 - o575
• a: 8.2521 ± 0.0002 Å
• b: 8.481 ± 0.0002 Å
• c: 9.6369 ± 0.0002 Å
• α: 87.117 ± 0.005°
• β: 89.527 ± 0.005°
• γ: 70.962 ± 0.004°
• Cell volume: 636.73 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes