Information card for entry 2204225

Structure parameters

• Chemical name: N,N'-Bis[2-(methylsulfanyl)phenyl]pyridine-2,6-dicarboxamide
• Formula: C21 H19 N3 O2 S2
• Calculated formula: C21 H19 N3 O2 S2
• SMILES: S(c1ccccc1NC(=O)c1nc(ccc1)C(=O)Nc1c(SC)cccc1)C
• Title of publication: <i>N,N</i>'-Bis[2-(methylsulfanyl)phenyl]pyridine-2,6-dicarboxamide
• Authors of publication: Liu, Sheng-Gui; You, Xiao-Zeng; Li, Yi-Zhi; Zuo, Jing-Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o1527 - o1529
• a: 8.837 ± 0.0018 Å
• b: 15.488 ± 0.003 Å
• c: 15.155 ± 0.003 Å
• α: 90°
• β: 105.87 ± 0.03°
• γ: 90°
• Cell volume: 1995.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0741
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes