Information card for entry 2213732

Structure parameters

• Chemical name: Bis(propane-1,3-diaminium) benzene-1,2,4,5-tetracarboxylate dihydrate
• Formula: C16 H30 N4 O10
• Calculated formula: C16 H30 N4 O10
• SMILES: O=C([O-])c1cc(c(cc1C(=O)[O-])C(=O)[O-])C(=O)[O-].[NH3+]CCC[NH3+].[NH3+]CCC[NH3+].O.O
• Title of publication: Bis(propane-1,3-diaminium) benzene-1,2,4,5-tetracarboxylate dihydrate
• Authors of publication: Aghabozorg, Hossein; Ghadermazi, Mohammad; Sheshmani, Shabnam; Attar Gharamaleki, Jafar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2985 - o2986
• a: 6.9869 ± 0.0003 Å
• b: 18.3967 ± 0.0008 Å
• c: 8.2995 ± 0.0004 Å
• α: 90°
• β: 113.617 ± 0.001°
• γ: 90°
• Cell volume: 977.43 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.026
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes