Information card for entry 2017480

Structure parameters

• Chemical name: 2,6-bis(2-pyridylthiomethyl)pyridine
• Formula: C17 H15 N3 S2
• Calculated formula: C17 H15 N3 S2
• SMILES: n1c(cccc1)SCc1nc(ccc1)CSc1ncccc1
• Title of publication: Dithioether ligands containing a 2,6-disubstituted pyridine linker with two thioether-heterocycle arms
• Authors of publication: Rotondo, Archimede; Bruno, Giuseppe; Nicoló, Francesco; Tresoldi, Giuseppe; Di Pietro, Santo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o15 - o19
• a: 10.696 ± 0.001 Å
• b: 9.281 ± 0.001 Å
• c: 16.741 ± 0.001 Å
• α: 90°
• β: 110.39 ± 0.02°
• γ: 90°
• Cell volume: 1557.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0317
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes