Information card for entry 2017578

Structure parameters

• Chemical name: (<i>E</i>)-<i>N</i>-{[6-Chloro-4-(4-chlorophenyl)-3-methyl-1-phenyl-1<i>H</i>- pyrazolo[3,4-<i>b</i>]pyridin-5-yl]methylene}benzene-1,2-diamine
• Formula: C26 H19 Cl2 N5
• Calculated formula: C26 H19 Cl2 N5
• SMILES: n1(nc(c2c(c(c(nc12)Cl)/C=N/c1c(cccc1)N)c1ccc(Cl)cc1)C)c1ccccc1
• Title of publication: (<i>E</i>)-<i>N</i>-{[6-Chloro-4-(4-chlorophenyl)-3-methyl-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridin-5-yl]methylene}benzene-1,2-diamine: a three-dimensional framework structure built from only two hydrogen bonds
• Authors of publication: Díaz, Yurina; Quiroga, Jairo; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o137 - o140
• a: 10.013 ± 0.002 Å
• b: 12.3487 ± 0.0012 Å
• c: 17.666 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2184.4 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.1067
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes