Information card for entry 4026962

Structure parameters

• Formula: C29 H52 N2 O12 S4
• Calculated formula: C29 H52 N2 O12 S4
• SMILES: S1(=O)(=O)CC2(CS(=O)(=O)C31CC([N](=O)C(C)(C)C3)(C)C)CS(=O)(=O)C1(S(=O)(=O)C2)CC([N](=O)C(C)(C)C1)(C)C.O=C(C)C.O=C(C)C
• 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: 15.3179 ± 0.0004 Å
• b: 11.0106 ± 0.0002 Å
• c: 21.8847 ± 0.0004 Å
• α: 90°
• β: 104.525 ± 0.001°
• γ: 90°
• Cell volume: 3573.09 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No