Information card for entry 4028404

Structure parameters

• Formula: C19 H37 N3 O4 S
• Calculated formula: C19 H37 N3 O4 S
• SMILES: C1(CC(CC(C)(C)[N]1=O)N(C1CC(C)(C)[N](C(C1)(C)C)=O)S(=O)(=O)C)(C)C
• Title of publication: Preparation and Spectroscopic, Magnetic, and Electrochemical Studies of Mono-/Biradical TEMPO Derivatives
• Authors of publication: Miroslav Kavala; Roman Boča; Lubomír Dlháň; Vlasta Brezová; Martin Breza; Jozef Kožíšek; Marek Fronc; Peter Herich; Lubomír Švorc; Peter Szolcsányi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 6558 - 6569
• a: 41.4219 ± 0.0012 Å
• b: 21.0998 ± 0.0006 Å
• c: 10.1443 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8866.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No