Information card for entry 4112696

Structure parameters

• Formula: C30 H24 N2
• Calculated formula: C30 H24 N2
• 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: 8.3524 ± 0.0006 Å
• b: 10.27 ± 0.0007 Å
• c: 13.8018 ± 0.001 Å
• α: 106.496 ± 0.0012°
• β: 100.073 ± 0.0012°
• γ: 95.2343 ± 0.0013°
• Cell volume: 1105.16 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0793
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.229
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No