Information card for entry 2017652

Structure parameters

• Chemical name: (<i>E</i>)-<i>N</i>^2^-{4-[(<i>E</i>)-2-(4-Chlorobenzoyl)ethenyl]-3-methyl- 1-phenyl-1<i>H</i>-pyrazol-5-yl}-<i>N</i>^1^,<i>N</i>^1^-dimethylformamidine
• Formula: C22 H21 Cl N4 O
• Calculated formula: C22 H21 Cl N4 O
• SMILES: n1(nc(c(c1/N=C/N(C)C)/C=C/C(=O)c1ccc(Cl)cc1)C)c1ccccc1
• Title of publication: (<i>E</i>)-<i>N</i>^2^-{4-[(<i>E</i>)-2-(4-Chlorobenzoyl)ethenyl]-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5-yl}-<i>N</i>^1^,<i>N</i>^1^-dimethylformamidine: polarized molecules within sheets of π-stacked hydrogen-bonded chains
• Authors of publication: Quiroga, Jairo; Trilleras, Jorge; Hursthouse, Michael B.; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o245 - o248
• a: 8.2228 ± 0.0003 Å
• b: 8.3506 ± 0.0002 Å
• c: 28.7043 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1970.99 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0897
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes