Information card for entry 4304934

Structure parameters

• Chemical name: ((1-(2',4',6'-trimethylbiphenyl-2)) (3-(2,4,6,2'',4'',6''-hexamethyl-1,1':3';1''-terphenyl-2')) (triazenido-N,N'))thallium
• Formula: C39 H40 N3 Tl
• Calculated formula: C39 H40 N3 Tl
• SMILES: [Tl]1[N](=NN1c1c(cccc1)c1c(cc(cc1C)C)C)c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Isostructural Potassium and Thallium Salts of Sterically Crowded Triazenes: A Structural and Computational Study
• Authors of publication: Hyui Sul Lee; Sven-Oliver Hauber; Denis Vinduš; Mark Niemeyer
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 4401 - 4412
• a: 10.9803 ± 0.0019 Å
• b: 13.5172 ± 0.0015 Å
• c: 22.695 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3368.5 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No