Information card for entry 4342852

Structure parameters

• Formula: C24 H17 N3 S
• Calculated formula: C24 H17 N3 S
• SMILES: S(c1ccc(C#Cc2cc(nc(c2)c2ncccc2)c2ncccc2)cc1)C
• Title of publication: Synthesis, Electrochemistry, and Single-Molecule Conductance of Bimetallic 2,3,5,6-Tetra(pyridine-2-yl)pyrazine-Based Complexes.
• Authors of publication: Davidson, Ross; Liang, Jing-Hong; Costa Milan, David; Mao, Bing-Wei; Nichols, Richard J.; Higgins, Simon J.; Yufit, Dmitry S.; Beeby, Andrew; Low, Paul J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 11
• Pages of publication: 5487 - 5494
• a: 10.387 ± 0.0012 Å
• b: 27.297 ± 0.003 Å
• c: 14.2014 ± 0.0016 Å
• α: 90°
• β: 110.552 ± 0.004°
• γ: 90°
• Cell volume: 3770.3 ± 0.7 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• 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: 0.1067
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No