Information card for entry 4110968

Structure parameters

• Formula: C56 H80 N4 O12
• Calculated formula: C56 H80 N4 O12
• SMILES: O=[N](c1cc2c(OCCOC)c(c1)Cc1cc([N](=O)C(C)(C)C)cc(c1OCCOC)Cc1cc([N](=O)C(C)(C)C)cc(c1OCCOC)Cc1cc([N](=O)C(C)(C)C)cc(c1OCCOC)C2)C(C)(C)C
• 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: 14.92 ± 0.004 Å
• b: 35.167 ± 0.009 Å
• c: 10.593 ± 0.003 Å
• α: 90°
• β: 100.379 ± 0.007°
• γ: 90°
• Cell volume: 5467 ± 3 ų
• Cell temperature: 137 ± 2 K
• Ambient diffraction temperature: 137 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No