Information card for entry 2023244

Structure parameters

• Common name: Propane-1,3-diaminium squarate dihydrate
• Chemical name: Propane-1,3-diaminium 3,4-dioxocyclobutene-1,2-diolate dihydrate
• Formula: C7 H16 N2 O6
• Calculated formula: C7 H16 N2 O6
• Title of publication: Crystal structure of propane-1,3-diaminium squarate dihydrate
• Authors of publication: Seidel, Rüdiger W.; Kolev, Tsonko M.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 9
• Pages of publication: 973 - 975
• a: 11.2716 ± 0.0002 Å
• b: 11.2716 ± 0.0002 Å
• c: 4.331 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 550.249 ± 0.019 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 4
• Space group number: 100
• Hermann-Mauguin space group symbol: P 4 b m
• Hall space group symbol: P 4 -2ab
• Residual factor for all reflections: 0.0282
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No