Information card for entry 2103659

Structure parameters

• Chemical name: Piperazinee‒3,5-dihydroxybenzoic acid‒water (1/2/4)
• Formula: C18 H30 N2 O12
• Calculated formula: C18 H28.94 N2 O12
• Title of publication: Hydrated salts of 3,5-dihydroxybenzoic acid with organic diamines: hydrogen-bonded supramolecular structures in two and three dimensions
• Authors of publication: Burchell, Colin J.; Ferguson, George; Lough, Alan J.; Gregson, Richard M.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 3
• Pages of publication: 329 - 338
• a: 7.7793 ± 0.0003 Å
• b: 8.1656 ± 0.0003 Å
• c: 9.0662 ± 0.0004 Å
• α: 104.981 ± 0.002°
• β: 97.134 ± 0.002°
• γ: 98.066 ± 0.002°
• Cell volume: 543.02 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0433
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes