Information card for entry 4026964

Structure parameters

• Formula: C27 H58 N2 O12 S4
• Calculated formula: C27 H58 N2 O12 S4
• SMILES: C12(CS(=O)(=O)C3(CC(C)(C)NC(C)(C)C3)S(=O)(=O)C2)CS(=O)(=O)C2(CC(C)(C)NC(C)(C)C2)S(=O)(=O)C1.OC.OC.OC.OC
• Title of publication: Rigid Orthogonal Bis-TEMPO Biradicals with Improved Solubility for Dynamic Nuclear Polarization
• Authors of publication: Eric L. Dane; Björn Corzilius; Egon Rizzato; Pierre Stocker; Thorsten Maly; Albert A. Smith; Robert G. Griffin; Olivier Ouari; Paul Tordo; Timothy M. Swager
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 1789 - 1797
• a: 15.4577 ± 0.0015 Å
• b: 17.4225 ± 0.0017 Å
• c: 13.5101 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3638.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No