Information card for entry 7130234

Structure parameters

• Formula: C34 H44 N4 O2
• Calculated formula: C34 H44 N4 O2
• Title of publication: Octahydropyrimido[4,5-g]quinazoline-5,10-diones: Their multicomponent synthesis, self-assembly on graphite and electrochemistry
• Authors of publication: Van Hoof, Max; Bynens, Lize; Daelemans, Brent; Rodriguez Gonzalez, Miriam Candelaria; Van Meervelt, Luc; De Feyter, Steven; Dehaen, Wim
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 5.8021 ± 0.0002 Å
• b: 9.3374 ± 0.0005 Å
• c: 14.887 ± 0.0007 Å
• α: 94.653 ± 0.004°
• β: 93.966 ± 0.004°
• γ: 105.856 ± 0.004°
• Cell volume: 769.77 ± 0.06 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1022
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1721
• Weighted residual factors for all reflections included in the refinement: 0.1977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No