Information card for entry 4104711

Structure parameters

• Common name: dimer
• Chemical name: dimer
• Formula: C30 H46 N2 O6
• Calculated formula: C30 H46 N2 O6
• Title of publication: Interaction of Radical Pairs Through-Bond and Through-Space: Scope and Limitations of the Point-Dipole Approximation in Electron Paramagnetic Resonance Spectroscopy
• Authors of publication: Christoph Riplinger; Joseph P. Y. Kao; Gerald M. Rosen; Velavan Kathirvelu; Gareth R. Eaton; Sandra S. Eaton; Andrei Kutateladze; Frank Neese
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 10092 - 10106
• a: 18.502 ± 0.0012 Å
• b: 18.502 ± 0.0012 Å
• c: 36.985 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12661 ± 2 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No