Information card for entry 2242744

Structure parameters

• Common name: 4-t-butylpyridinium hydrogen oxalate
• Chemical name: 4-<i>tert</i>-Butylpyridinium hydrogen oxalate
• Formula: C11 H15 N O4
• Calculated formula: C11 H15 N O4
• SMILES: [O-]C(=O)C(=O)O.[nH+]1ccc(cc1)C(C)(C)C
• 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: 9.7043 ± 0.0001 Å
• b: 20.6128 ± 0.0002 Å
• c: 11.3649 ± 0.0002 Å
• α: 90°
• β: 95.301 ± 0.001°
• γ: 90°
• Cell volume: 2263.63 ± 0.05 ų
• Cell temperature: 100.9 ± 0.4 K
• Ambient diffraction temperature: 100.9 ± 0.4 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: 0.0353
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes