Information card for entry 2227126

Structure parameters

• Chemical name: 4,4'-Ethylenedipyridinium bis(3,4,5-trihydroxybenzoate) sesquihydrate
• Formula: C26 H27 N2 O11.5
• Calculated formula: C26 H27 N2 O11.5
• SMILES: [nH+]1ccc(cc1)CCc1cc[nH+]cc1.[O-]C(=O)c1cc(O)c(O)c(O)c1.[O-]C(=O)c1cc(O)c(O)c(O)c1.O.O
• Title of publication: 4,4'-Ethylenedipyridinium bis(3,4,5-trihydroxybenzoate) sesquihydrate
• Authors of publication: Shen, Fwu Ming; Lush, Shie Fu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2056 - o2057
• a: 9.4445 ± 0.0019 Å
• b: 15.331 ± 0.003 Å
• c: 18.307 ± 0.004 Å
• α: 109.88 ± 0.03°
• β: 93.68 ± 0.03°
• γ: 92.9 ± 0.03°
• Cell volume: 2480.2 ± 1 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.1548
• Residual factor for significantly intense reflections: 0.0986
• Weighted residual factors for significantly intense reflections: 0.2036
• Weighted residual factors for all reflections included in the refinement: 0.2211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.353
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes