Information card for entry 7711001

Structure parameters

• Chemical name: 1-Benzyl-4,5-bis(benzylsulfanyl)-1H-1,2,3-triazole
• Formula: C23 H21 N3 S2
• Calculated formula: C23 H21 N3 S2
• 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: 8.5292 ± 0.0005 Å
• b: 8.8087 ± 0.0006 Å
• c: 15.217 ± 0.001 Å
• α: 82.215 ± 0.002°
• β: 75.818 ± 0.002°
• γ: 67.935 ± 0.002°
• Cell volume: 1026.04 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0554
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No