Information card for entry 2227410

Structure parameters

• Chemical name: (<i>E</i>)-3-(4-Chlorophenyl)-3-[3-(4-chlorophenyl)-1<i>H</i>-pyrazol-1-yl]prop-2-enal
• Formula: C18 H12 Cl2 N2 O
• Calculated formula: C18 H12 Cl2 N2 O
• SMILES: n1(nc(cc1)c1ccc(cc1)Cl)/C(=C/C=O)c1ccc(cc1)Cl
• Title of publication: (<i>E</i>)-3-(4-Chlorophenyl)-3-[3-(4-chlorophenyl)-1<i>H</i>-pyrazol-1-yl]prop-2-enal
• Authors of publication: Susindran, V.; Athimoolam, S.; Bahadur, S. Asath; Manikannan, R.; Muthusubramanian, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2594 - o2595
• a: 9.4321 ± 0.0006 Å
• b: 9.6081 ± 0.0005 Å
• c: 9.9439 ± 0.0007 Å
• α: 90.533 ± 0.007°
• β: 116.924 ± 0.004°
• γ: 93.427 ± 0.006°
• Cell volume: 801.38 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.045
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes