Information card for entry 2242974

Structure parameters

• Chemical name: 5,5-Diphenyl-1,3-bis(prop-2-yn-1-yl)imidazolidine-2,4-dione
• Formula: C21 H16 N2 O2
• Calculated formula: C21 H16 N2 O2
• SMILES: O=C1N(C(=O)N(C1(c1ccccc1)c1ccccc1)CC#C)CC#C
• Title of publication: Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of 5,5-diphenyl-1,3-bis(prop-2-yn-1-yl)imidazolidine-2,4-dione
• Authors of publication: Ghandour, Ismail; Bouayad, Abdelouahed; Hökelek, Tuncer; Haoudi, Amal; Capet, Frédéric; Renard, Catherine; Kandri Rodi, Youssef
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 7
• Pages of publication: 951 - 956
• a: 10.144 ± 0.003 Å
• b: 7.952 ± 0.002 Å
• c: 10.928 ± 0.003 Å
• α: 90°
• β: 97.104 ± 0.012°
• γ: 90°
• Cell volume: 874.7 ± 0.4 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes