Information card for entry 2016838

Structure parameters

• Chemical name: <i>S</i>-(2,2,5,5-tetramethyl-1-oxyl-Δ^3^-pyrrolin-3-ylmethyl) methanethiosulfonate
• Formula: C10 H18 N O3 S2
• Calculated formula: C10 H18 N O3 S2
• Title of publication: A commonly used spin label: <i>S</i>-(2,2,5,5-tetramethyl-1-oxyl-Δ^3^-pyrrolin-3-ylmethyl) methanethiosulfonate
• Authors of publication: Zielke, Vitali; Eickmeier, Henning; Hideg, Kalman; Reuter, Hans; Steinhoff, Heinz-Jürgen
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o586 - o589
• a: 5.7386 ± 0.0003 Å
• b: 15.0677 ± 0.0006 Å
• c: 15.4981 ± 0.0007 Å
• α: 88.411 ± 0.002°
• β: 88.55 ± 0.002°
• γ: 83.009 ± 0.002°
• Cell volume: 1329.28 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes