Information card for entry 2018362

Structure parameters

• Chemical name: 4-(4-bromophenyl)-6-chloro-3-methyl-1- phenylpyrazolo[3,4-<i>b</i>]pyridine-5-carbaldehyde
• Formula: C20 H13 Br Cl N3 O
• Calculated formula: C20 H13 Br Cl N3 O
• SMILES: n1(nc(c2c(c(c(nc12)Cl)C=O)c1ccc(Br)cc1)C)c1ccccc1
• Title of publication: Hydrogen-bonded assembly in six closely related pyrazolo[3,4-<i>b</i>]pyridine derivatives; a simple chain, three types of chains of rings and a complex sheet structure
• Authors of publication: Quiroga, Jairo; Díaz, Yurina; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o12 - o18
• a: 9.3826 ± 0.0011 Å
• b: 9.7781 ± 0.0012 Å
• c: 10.1072 ± 0.0006 Å
• α: 108.077 ± 0.01°
• β: 99.353 ± 0.009°
• γ: 90.911 ± 0.01°
• Cell volume: 867.61 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes