Information card for entry 2202807

Structure parameters

• Formula: C15 H20 N O5 S5
• Calculated formula: C15 H20 N O5 S5
• SMILES: S1C=CSC1=C1SC=CS1.S(=O)(=O)(ON1C(CC(=O)CC1(C)C)(C)C)[O-]
• Title of publication: Tetrathiafulvalenium 4-oxo-2,2,6,6-tetramethylpiperidin-1-sulfate
• Authors of publication: Akutsu, Hiroki; Yamada, Jun-ichi; Nakatsuji, Shin'ichi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: o1441 - o1443
• a: 10.884 ± 0.001 Å
• b: 12.132 ± 0.002 Å
• c: 7.948 ± 0.001 Å
• α: 102.78 ± 0.01°
• β: 106.02 ± 0.01°
• γ: 79.52 ± 0.01°
• Cell volume: 975.5 ± 0.2 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 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: 0.0671
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for all reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.042
• Goodness-of-fit parameter for all reflections: 1.712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.71
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No