Information card for entry 4112694

Structure parameters

• Formula: C32 H28 Cl6 N2 O Sb
• Calculated formula: C32 H28 Cl6 N2 O Sb
• 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: 11.5162 ± 0.001 Å
• b: 12.5395 ± 0.0011 Å
• c: 12.5842 ± 0.0011 Å
• α: 89.228 ± 0.0014°
• β: 72.165 ± 0.0014°
• γ: 73.716 ± 0.0014°
• Cell volume: 1655.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.024
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections included in the refinement: 0.0566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No