Information card for entry 7211943

Structure parameters

• Common name: Oxalic acid & 4-methylimidazole hydrate
• Chemical name: Oxalic acid & 4-methylimidazole hydrate
• Formula: C10 H16 N4 O5
• Calculated formula: C10 H16 N4 O5
• SMILES: C(=O)([O-])C(=O)[O-].c1[nH]cc([nH+]1)C.O.c1[nH]cc(C)[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: 9.1937 ± 0.0006 Å
• b: 13.5734 ± 0.0006 Å
• c: 10.5047 ± 0.0005 Å
• α: 90°
• β: 99.252 ± 0.004°
• γ: 90°
• Cell volume: 1293.83 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No