Information card for entry 7114481

Structure parameters

• Common name: 1:1 molecular complex of 5,5-diethylbarbituric acid and 1,10-phenanthroline
• Chemical name: 1:1 molecular complex of 5,5-diethylbarbituric acid and 1,10-phenanthroline
• Formula: C20 H20 N4 O3
• Calculated formula: C20 H20 N4 O3
• SMILES: O=C1NC(=O)C(C(=O)N1)(CC)CC.n1cccc2ccc3cccnc3c12
• Title of publication: Supramolecular synthons based on N–H⋯N and C–H⋯O hydrogen bonds. Crystal engineering of a helical structure with 5,5-diethylbarbituric acid
• Authors of publication: Vishweshwar, Peddy; Thaimattam, Ram; Jaskólski, Mariusz; Desiraju, Gautam R.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 17
• Pages of publication: 1830 - 1831
• a: 12.656 ± 0.003 Å
• b: 7.014 ± 0.0014 Å
• c: 20.665 ± 0.004 Å
• α: 90°
• β: 98.31 ± 0.03°
• γ: 90°
• Cell volume: 1815.2 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0778
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.197
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No