Information card for entry 2238204

Structure parameters

• Chemical name: 5-Nitro-1,3-bis(prop-2-ynyl)-1<i>H</i>-1,3-benzimidazol-2(3<i>H</i>)-one
• Formula: C13 H9 N3 O3
• Calculated formula: C13 H9 N3 O3
• SMILES: O=C1N(c2c(N1CC#C)ccc(N(=O)=O)c2)CC#C
• Title of publication: 5-Nitro-1,3-bis(prop-2-ynyl)-1<i>H</i>-1,3-benzimidazol-2(3<i>H</i>)-one
• Authors of publication: Kandri Rodi, Youssef; Misbahi, Khalid; El-Ghayoury, Abdelkrim; Zorina, Leokadiya; Essassi, El Mokhtar; El Ammari, Lahcen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1159
• a: 20.0988 ± 0.0016 Å
• b: 4.2645 ± 0.0003 Å
• c: 28.669 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2457.3 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes