Information card for entry 2224857

Structure parameters

• Common name: (E)-3-(4-bromophenyl)-3-[3-(4-bromophenyl)-1H-pyrazol-1-yl]-2-propenal
• Chemical name: (<i>E</i>)-3-(4-Bromophenyl)-3-[3-(4-bromophenyl)-1<i>H</i>-pyrazol- 1-yl]prop-2-enal
• Formula: C18 H12 Br2 N2 O
• Calculated formula: C18 H12 Br2 N2 O
• SMILES: O=C/C=C(/n1ccc(n1)c1ccc(cc1)Br)c1ccc(cc1)Br
• Title of publication: (<i>E</i>)-3-(4-Bromophenyl)-3-[3-(4-bromophenyl)-1<i>H</i>-pyrazol-1-yl]prop-2-enal
• Authors of publication: Ramesh, P.; Manikannan, Ramaiyan; Muthusubramanian, S.; Ravichandran, K.; Ponnuswamy, M. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o279
• a: 9.26 ± 0.0003 Å
• b: 9.3782 ± 0.0003 Å
• c: 37.9965 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3299.7 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0763
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes