Information card for entry 2229384

Structure parameters

• Chemical name: 5-Nitro-1-nonyl-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one
• Formula: C16 H23 N3 O3
• Calculated formula: C16 H23 N3 O3
• SMILES: O=C1Nc2c(N1CCCCCCCCC)ccc(N(=O)=O)c2
• Title of publication: 5-Nitro-1-nonyl-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one
• Authors of publication: Ouzidan, Younes; Kandri Rodi, Youssef; Essassi, El Mokhtar; El Ammari, Lahcen; Fronczek, Frank R.; Venkatraman, Ramaiyer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o669
• a: 5.483 ± 0.001 Å
• b: 10.2092 ± 0.0015 Å
• c: 14.746 ± 0.003 Å
• α: 74.275 ± 0.009°
• β: 79.727 ± 0.006°
• γ: 83.41 ± 0.008°
• Cell volume: 779.9 ± 0.2 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 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: 0.0529
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes