Information card for entry 2235885

Structure parameters

• Chemical name: 2,2'-(Piperazine-1,4-diyl)diethanaminium bis(2-hydroxybenzoate)
• Formula: C22 H32 N4 O6
• Calculated formula: C22 H32 N4 O6
• SMILES: C(CN1CCN(CC[NH3+])CC1)[NH3+].c1(ccccc1O)C(=O)[O-].c1(ccccc1O)C(=O)[O-]
• Title of publication: 2,2'-(Piperazine-1,4-diyl)diethanaminium bis(2-hydroxybenzoate)
• Authors of publication: Cukrowski, Ignacy; Adeyinka, Adedapo S.; Liles, David C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2388
• a: 11.5374 ± 0.0004 Å
• b: 6.4759 ± 0.0002 Å
• c: 15.5264 ± 0.0006 Å
• α: 90°
• β: 104.207 ± 0.002°
• γ: 90°
• Cell volume: 1124.58 ± 0.07 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes