Information card for entry 2216653

Structure parameters

• Chemical name: Piperazindiium bis(3,4,5-trihydroxybenzoate) dihydrate
• Formula: C18 H26 N2 O12
• Calculated formula: C18 H26 N2 O12
• SMILES: [NH2+]1CC[NH2+]CC1.C(=O)(c1cc(c(c(c1)O)O)O)[O-].O.C(=O)(c1cc(c(c(c1)O)O)O)[O-].O
• Title of publication: Piperazinediium bis(3,4,5-trihydroxybenzoate) dihydrate
• Authors of publication: Su, Kun-Mei; Li, Zhen-huan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4512 - o4512
• a: 8.197 ± 0.002 Å
• b: 9.449 ± 0.002 Å
• c: 12.655 ± 0.002 Å
• α: 90°
• β: 106.516 ± 0.003°
• γ: 90°
• Cell volume: 939.7 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes