Information card for entry 7710999

Structure parameters

• Chemical name: 4-(2-(Trimethylsilyl)ethylsulfanyl)-5-(2-(5-(2-trimethylsilyl)ethylsulfanyl)-1-(2,6-dimethylphenyl)-3H-1,2,3-triazole-4-yl)disulfanyl)-1-(2,6-dimethylphenyl)-1H-1,2,3-triazole)
• Formula: C30 H44 N6 S4 Si2
• Calculated formula: C30 H44 N6 S4 Si2
• SMILES: S(Sc1n(c2c(cccc2C)C)nnc1SCC[Si](C)(C)C)c1n(nnc1SCC[Si](C)(C)C)c1c(cccc1C)C
• Title of publication: Synthesis and Coordination Behaviour of 1H-1,2,3-Triazole-4,5-Dithiolates
• Authors of publication: Schallenberg, David; Pardemann, Nils; Villinger, Alexander; Seidel, Wolfram Willy
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 13.519 ± 0.0004 Å
• b: 16.6351 ± 0.0005 Å
• c: 16.6347 ± 0.0005 Å
• α: 90°
• β: 92.032 ± 0.001°
• γ: 90°
• Cell volume: 3738.62 ± 0.19 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.0578
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No