Information card for entry 7114480

Structure parameters

• Common name: 1:2 molecular complex of 5,5-diethylbarbituric acid and acridine
• Chemical name: 1:2 molecular complex of 5,5-diethylbarbituric acid and acridine
• Formula: C34 H30 N4 O3
• Calculated formula: C34 H30 N4 O3
• SMILES: C1(=O)NC(=O)C(CC)(C(=O)N1)CC.c1cccc2cc3c(nc12)cccc3.c1cccc2cc3ccccc3nc12
• 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: 18.249 ± 0.004 Å
• b: 16.26 ± 0.003 Å
• c: 10.053 ± 0.002 Å
• α: 90°
• β: 111.47 ± 0.03°
• γ: 90°
• Cell volume: 2776 ± 1.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.058
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No