Information card for entry 4110967

Structure parameters

• Formula: C49.5 H63.5 Br2 N2 O10
• Calculated formula: C49.5 H63.5 Br2 N2 O10
• Title of publication: Exchange Coupling Mediated Through-Bonds and Through-Space in Conformationally Constrained Polyradical Scaffolds: Calix[4]arene Nitroxide Tetraradicals and Diradical
• Authors of publication: Andrzej Rajca; Sumit Mukherjee; Maren Pink; Suchada Rajca
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 13497 - 13507
• a: 14.698 ± 0.005 Å
• b: 19.752 ± 0.006 Å
• c: 20.37 ± 0.007 Å
• α: 96.911 ± 0.009°
• β: 110.227 ± 0.009°
• γ: 111.428 ± 0.009°
• Cell volume: 4955 ± 3 ų
• Cell temperature: 137 ± 2 K
• Ambient diffraction temperature: 137 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0885
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No