Information card for entry 4304929

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'))potassium
• Formula: C39 H40 K N3
• Calculated formula: C39 H40 K N3
• SMILES: [K]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: 11.0395 ± 0.0002 Å
• b: 13.4369 ± 0.0002 Å
• c: 22.4426 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3329.06 ± 0.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0562
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No