Information card for entry 2210888

Structure parameters

• Chemical name: (2E)-1-(4-Bromophenyl)-3-(4-nitrophenyl)prop-2-en-1-one
• Formula: C15 H10 Br N O3
• Calculated formula: C15 H10 Br N O3
• SMILES: c1cc(ccc1C(=O)/C=C/c1ccc(cc1)N(=O)=O)Br
• Title of publication: (2<i>E</i>)-1-(4-Bromophenyl)-3-(4-nitrophenyl)prop-2-en-1-one
• Authors of publication: Harrison, William T. A.; Yathirajan, H. S.; Narayana, B.; Sreevidya, T. V.; Sunil, K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4829 - o4831
• a: 43.007 ± 0.003 Å
• b: 5.9744 ± 0.0004 Å
• c: 5.1137 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1313.92 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections included in the refinement: 0.0578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes