Information card for entry 7211945

Structure parameters

• Common name: Malonic Acid and 2-Methylimidazole
• Chemical name: Malonic Acid and 2-Methylimidazole
• Formula: C7 H10 N2 O4
• Calculated formula: C7 H10 N2 O4
• SMILES: C(=O)(CC(=O)[O-])O.c1(C)[nH]cc[nH+]1
• Title of publication: A systematic study of the crystallisation products of a series of dicarboxylic acids with imidazole derivatives
• Authors of publication: Callear, Samantha K.; Hursthouse, Michael B.; Threlfall, Terence L.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 898
• a: 11.4966 ± 0.0019 Å
• b: 18.702 ± 0.003 Å
• c: 3.9535 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 850 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1277
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No