Information card for entry 7125670

Structure parameters

• Formula: C14 H22 Na4 O17 S8
• Calculated formula: C14 H22 Na4 O17 S8
• SMILES: C(S(=O)([O-])=O)CSC1=C(SCCS(=O)(=O)[O-])C(=O)C(SCCS(=O)(=O)[O-])=C(C1=O)SCCS(=O)([O-])=O.[Na+].O.[Na+].[Na+].O.O.[Na+]
• Title of publication: Efficient electrochemical synthesis of robust, densely functionalized water soluble quinones.
• Authors of publication: Gerken, James B.; Stamoulis, Alexios; Suh, Sung-Eun; Fischer, Nicholas D.; Kim, Yeon Jung; Guzei, Ilia A.; Stahl, Shannon S.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 8
• Pages of publication: 1199 - 1202
• a: 19.151 ± 0.005 Å
• b: 5.113 ± 0.0016 Å
• c: 29.21 ± 0.007 Å
• α: 90°
• β: 96.888 ± 0.013°
• γ: 90°
• Cell volume: 2839.6 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No