Information card for entry 4112695

Structure parameters

• Chemical name: [N,N,N',N'-Tetraphenylphenylendiamino+][SbCl6-)]-THF
• Formula: C32 H28 Cl6 N2 O0.5 Sb
• Calculated formula: C32 H28 Cl6 N2 O0.5 Sb
• SMILES: N(c1ccccc1)(c1ccccc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1.O1CCCC1.Cl[Sb](Cl)(Cl)(Cl)(Cl)[Cl-]
• Title of publication: How Delocalized IsN,N,N',N'-Tetraphenylphenylenediamine Radical Cation? An Experimental and Theoretical Study on the Electronic and Molecular Structure
• Authors of publication: Adriana V. Szeghalmi; Marco Erdmann; Volker Engel; Michael Schmitt; Stephan Amthor; Volker Kriegisch; Gilbert Nöll; Rainer Stahl; Christoph Lambert; Dirk Leusser; Dietmar Stalke; Manfred Zabel; Jürgen Popp
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 7834 - 7845
• a: 22.713 ± 0.002 Å
• b: 17.6662 ± 0.001 Å
• c: 18.024 ± 0.0017 Å
• α: 90°
• β: 111.431 ± 0.01°
• γ: 90°
• Cell volume: 6732.1 ± 1.1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 6
• 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: 0.0635
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No