Information card for entry 7713025

Structure parameters

• Common name: tpySS
• Chemical name: 4?-(methyldisulfide)-2,2?:6?,2??-terpyridine
• Formula: C16 H13 N3 S2
• Calculated formula: C16 H13 N3 S2
• SMILES: S(SC)c1cc(nc(c1)c1ncccc1)c1ncccc1
• Title of publication: Methyldisulfide groups enable the direct connection of air-stable metal bis(terpyridine) complexes to gold surfaces
• Authors of publication: Trang, Christina D. M.; Saal, Thomas; Inkpen , Michael Stephen
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 8.8399 ± 0.0002 Å
• b: 15.368 ± 0.0003 Å
• c: 10.8169 ± 0.0002 Å
• α: 90°
• β: 96.195 ± 0.001°
• γ: 90°
• Cell volume: 1460.91 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0313
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No