Information card for entry 1520233

Structure parameters

• Chemical name: Suberic acid & 4-methylimidazole
• Formula: C12 H20 N2 O4
• Calculated formula: C12 H20 N2 O4
• SMILES: C(=O)(CCCCCCC(=O)[O-])O.c1[nH]cc(C)[nH+]1
• Title of publication: 4-Methylimidazolium suberate
• Authors of publication: Callear, Samantha K.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 459
• a: 8.8691 ± 0.0007 Å
• b: 13.2988 ± 0.0017 Å
• c: 12.125 ± 0.0014 Å
• α: 90°
• β: 109.5 ± 0.007°
• γ: 90°
• Cell volume: 1348.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2045
• Residual factor for significantly intense reflections: 0.1082
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No