Information card for entry 2240529

Structure parameters

• Chemical name: 3,3'-Diisopropyl-1,1'-(pyridine-2,6-diyl)bis[1<i>H</i>-imidazole-2(3<i>H</i>)-thione]
• Formula: C17 H21 N5 S2
• Calculated formula: C17 H21 N5 S2
• SMILES: S=C1N(c2nc(ccc2)N2C=CN(C2=S)C(C)C)C=CN1C(C)C
• Title of publication: Crystal structure of 3,3'-diisopropyl-1,1'-(pyridine-2,6-diyl)bis[1<i>H</i>-imidazole-2(3<i>H</i>)-thione]
• Authors of publication: Sun, Ying; Wang, Hui; Jia, Wei-Guo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 4
• Pages of publication: o255
• a: 14.7942 ± 0.0011 Å
• b: 8.9398 ± 0.0007 Å
• c: 13.8194 ± 0.0011 Å
• α: 90°
• β: 101.675 ± 0.001°
• γ: 90°
• Cell volume: 1789.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes