Information card for entry 4028400

Structure parameters

• Formula: C10 H20 N O4 S
• Calculated formula: C10 H20 N O4 S
• SMILES: C1(CC(CC(C)(C)[N]1=O)OS(=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: 12.9484 ± 0.0006 Å
• b: 9.9797 ± 0.0003 Å
• c: 11.131 ± 0.0004 Å
• α: 90°
• β: 113.437 ± 0.005°
• γ: 90°
• Cell volume: 1319.69 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0508
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No