Information card for entry 2212425

Structure parameters

• Chemical name: 1-(4-Chlorophenyl)-3-[3-(4-chlorophenyl)pyrazol-1-yl]propan-1-one
• Formula: C18 H14 Cl2 N2 O
• Calculated formula: C18 H14 Cl2 N2 O
• SMILES: c1cc(Cl)ccc1c1ccn(n1)CCC(=O)c1ccc(Cl)cc1
• Title of publication: 1-(4-Chlorophenyl)-3-[3-(4-chlorophenyl)pyrazol-1-yl]propan-1-one
• Authors of publication: Sankaranarayanan, Jagadis; Mandel, Sarah M.; Krause, Jeanette A.; Gudmundsdóttir, Anna D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o721 - o723
• a: 19.1362 ± 0.0005 Å
• b: 7.2803 ± 0.0002 Å
• c: 11.286 ± 0.0003 Å
• α: 90°
• β: 95.377 ± 0.001°
• γ: 90°
• Cell volume: 1565.42 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes