Information card for entry 2211020

Structure parameters

• Chemical name: 7-Amino-1-(3-bromophenyl)-3-cyanopyrazolo[4,3-d]pyrimidine
• Formula: C12 H7 Br N6
• Calculated formula: C12 H7 Br N6
• SMILES: n1c(N)c2n(c3cc(Br)ccc3)nc(c2nc1)C#N
• Title of publication: 7-Amino-1-(3-bromophenyl)-3-cyanopyrazolo[4,3-<i>d</i>]pyrimidine
• Authors of publication: Oliveira-Campos, Ana Maria Ferreira; Rodrigues, Ligia M.; Kaja, Martin; Guilardi, Silvana; Franca, Eduardo de Faria; Ellena, Javier
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5246 - o5248
• a: 7.7153 ± 0.0003 Å
• b: 7.627 ± 0.0004 Å
• c: 20.3497 ± 0.0007 Å
• α: 90°
• β: 95.56 ± 0.002°
• γ: 90°
• Cell volume: 1191.84 ± 0.09 ų
• Cell temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0872
• 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