Information card for entry 4304931

Structure parameters

• Chemical name: ((1,3-bis(3,5,3'',5''-tetramethyl-1,1':3';1''-terphenyl-2')) (triazenido-N,N'))potassium
• Formula: C88 H84 K2 N6
• Calculated formula: C88 H84 K2 N6
• SMILES: [K]123[N](=N[N]14c1c(cccc1c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)(c1c(cccc1c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)[K]14[N]3(=N[N]12c1c(cccc1c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)c1c(cccc1c1cc(cc(c1)C)C)c1cc(cc(c1)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: 25.281 ± 0.005 Å
• b: 13.6319 ± 0.0015 Å
• c: 24.677 ± 0.004 Å
• α: 90°
• β: 118.972 ± 0.012°
• γ: 90°
• Cell volume: 7440 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1044
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 0.697
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No