Information card for entry 4028401

Structure parameters

• Formula: C10 H21 N2 O3 S
• Calculated formula: C10 H21 N2 O3 S
• SMILES: C1(CC(CC(C)(C)[N]1=O)NS(=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: 6.3108 ± 0.0003 Å
• b: 21.6752 ± 0.0008 Å
• c: 11.2066 ± 0.0005 Å
• α: 90°
• β: 119.167 ± 0.003°
• γ: 90°
• Cell volume: 1338.56 ± 0.11 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: 0.0412
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No