Information card for entry 2242745

Structure parameters

• Common name: Compound X
• Chemical name: Morpholinium hydrogen oxalate
• Formula: C6 H11 N O5
• Calculated formula: C6 H11 N O5
• SMILES: [O-]C(=O)C(=O)O.O1CC[NH2+]CC1
• Title of publication: Hydrogen-bonding chain and dimer motifs in pyridinium and morpholinium hydrogen oxalate salts
• Authors of publication: Mulrooney, David Z. T.; Madden, Eimear C.; Lonergan, Rhona F.; Slyusarchuk, Valentyna D.; Müller-Bunz, Helge; Keene, Tony D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 12
• Pages of publication: 1804 - 1807
• a: 5.6867 ± 0.0003 Å
• b: 12.2465 ± 0.0008 Å
• c: 12.0831 ± 0.0006 Å
• α: 90°
• β: 113.15 ± 0.004°
• γ: 90°
• Cell volume: 773.74 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0586
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes