Information card for entry 2017482

Structure parameters

• Chemical name: 2,6-bis(4-methyl-2-pyrimidylthiomethyl)pyridine n-pentane hemisolvate
• Formula: C19.5 H23 N5 S2
• Calculated formula: C19.5 H23 N5 S2
• 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: 7.407 ± 0.001 Å
• b: 11.1 ± 0.001 Å
• c: 12.428 ± 0.001 Å
• α: 95.91 ± 0.01°
• β: 99.8 ± 0.01°
• γ: 97.31 ± 0.01°
• Cell volume: 990.56 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes