Information card for entry 2016645

Structure parameters

• Chemical name: 4-methylimidazolium hydrogen terephthalate
• Formula: C12 H12 N2 O4
• Calculated formula: C12 H12 N2 O4
• SMILES: c1(ccc(cc1)C(=O)O)C(=O)[O-].c1[nH]cc(C)[nH+]1
• Title of publication: Two three-dimensional networks in the binary molecular adducts 4-methylimidazolium hydrogen terephthalate and bis(4-methylimidazolium) terephthalate
• Authors of publication: Meng, Xiang-Gao; Lin, Zhi-Dong; Li, Ai-Min
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o322 - o325
• a: 7.2649 ± 0.0005 Å
• b: 8.9459 ± 0.0007 Å
• c: 9.6844 ± 0.0007 Å
• α: 75.406 ± 0.001°
• β: 72.731 ± 0.001°
• γ: 77.966 ± 0.002°
• Cell volume: 575.52 ± 0.07 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0573
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes