Information card for entry 2237896

Structure parameters

• Chemical name: 1,3-Bis(prop-2-yn-1-yl)-1<i>H</i>-anthra[1,2-<i>d</i>]imidazole-2,6,11(3<i>H</i>)-trione
• Formula: C21 H12 N2 O3
• Calculated formula: C21 H12 N2 O3
• SMILES: C#CCN1c2c3C(=O)c4ccccc4C(=O)c3ccc2N(C1=O)CC#C
• Title of publication: 1,3-Bis(prop-2-yn-1-yl)-1<i>H</i>-anthra[1,2-<i>d</i>]imidazole-2,6,11(3<i>H</i>)-trione
• Authors of publication: Afrakssou, Zahra; Haoudi, Amal; Capet, Frédéric; Mazzah, Ahmed; Rolando, Christian; El Ammari, Lahcen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o944
• a: 16.6972 ± 0.0005 Å
• b: 4.5602 ± 0.0001 Å
• c: 21.25 ± 0.0005 Å
• α: 90°
• β: 96.352 ± 0.002°
• γ: 90°
• Cell volume: 1608.1 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.066
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes