Information card for entry 2019723

Structure parameters

• Chemical name: 4-(3-Azaniumylpropyl)morpholin-4-ium chloride hydrogen oxalate
• Formula: C9 H19 Cl N2 O5
• Calculated formula: C9 H19 Cl N2 O5
• SMILES: C1C[NH+](CCO1)CCC[NH3+].C(=O)(C(=O)O)[O-].[Cl-]
• Title of publication: 4-(3-Azaniumylpropyl)morpholin-4-ium chloride hydrogen oxalate: an unusual example of a dication with different counter-anions
• Authors of publication: Traut-Johnstone, Telisha; Kriel, Frederik H.; Hewer, Raymond; Williams, D. Bradley G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• a: 18.949 ± 0.005 Å
• b: 5.685 ± 0.005 Å
• c: 24.783 ± 0.005 Å
• α: 90 ± 0.005°
• β: 109.575 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2515 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0802
• 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