Information card for entry 4113891

Structure parameters

• Formula: C90.31 H121.24 N4 O10.31
• Calculated formula: C90.3172 H121.269 N4 O10.3172
• Title of publication: X-ray Crystallography and Magnetic Studies of a Stable Macrocyclic Tetranitroxide. Intramolecular Dimer of Nitroxides in a Constrained Geometry of the Upper Rim of Calix[4]arene
• Authors of publication: Andrzej Rajca; Maren Pink; Teerapat Rojsajjakul; Kan Lu; Hua Wang; Suchada Rajca
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 8534 - 8538
• a: 10.2842 ± 0.0007 Å
• b: 13.0555 ± 0.0008 Å
• c: 33.167 ± 0.002 Å
• α: 95.779 ± 0.001°
• β: 96.733 ± 0.001°
• γ: 100.26 ± 0.001°
• Cell volume: 4317.9 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1348
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.168
• Weighted residual factors for all reflections included in the refinement: 0.1994
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No