Information card for entry 2202058

Structure parameters

• Chemical name: 1-(4-bromophenyl)-3-[2-(2-hydroxyethyl)amino-5-nitroanilino]-1-propanone
• Formula: C20 H25 Br N4 O5
• Calculated formula: C20 H25 Br N4 O5
• SMILES: N(CCC(=O)c1ccc(Br)cc1)c1c(NCCO)ccc(N(=O)=O)c1.N(C=O)(C)C
• Title of publication: Ladders in the supramolecular structure of 1-(4-bromophenyl)-3-[2-(2-hydroxyethyl)amino-5-nitroanilino]-1-propanone dimethylformamide solvate
• Authors of publication: Low, John Nicolson; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Insuasty, Braulio; Caldas, Yupanqui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o296 - o298
• a: 10.5267 ± 0.0002 Å
• b: 10.7688 ± 0.0003 Å
• c: 10.9397 ± 0.0003 Å
• α: 77.646 ± 0.002°
• β: 72.743 ± 0.002°
• γ: 62.7565 ± 0.0012°
• Cell volume: 1048.45 ± 0.05 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes