Information card for entry 2311246

Structure parameters

• Chemical name: 3,4,6-Triamino-<i>N</i>-phenylthieno[2,3-<i>b</i>]pyridine-2-carboxamide
• Formula: C14 H13 N5 O S
• Calculated formula: C14 H13 N5 O S
• SMILES: s1c2nc(N)cc(N)c2c(N)c1C(=O)Nc1ccccc1
• Title of publication: 3,4,6-Tri-amino-N-phenyl-thieno[2,3-b]pyridine-2-carboxamide.
• Authors of publication: Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Hussein, Bahgat R. M.; Albayati, Mustafa R.
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2014
• Journal volume: 70
• Journal issue: Pt 7
• Pages of publication: o805
• a: 5.2732 ± 0.0007 Å
• b: 21.028 ± 0.003 Å
• c: 11.9777 ± 0.0016 Å
• α: 90°
• β: 93.969 ± 0.002°
• γ: 90°
• Cell volume: 1325 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No