Information card for entry 7125669

Structure parameters

• Formula: C18 H42 Na4 O22 S8
• Calculated formula: C18 H42 Na4 O22 S8
• SMILES: C(CCSc1c(c(O)c(SCCCS(=O)(=O)[O-])c(SCCCS(=O)(=O)[O-])c1O)SCCCS(=O)(=O)[O-])S(=[O])(=O)[O-].[Na+].O.[Na+].O.O.O.[Na+].O.O.[Na+].O.O
• 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: 35.431 ± 0.011 Å
• b: 5.4941 ± 0.0016 Å
• c: 20.15 ± 0.008 Å
• α: 90°
• β: 108.517 ± 0.008°
• γ: 90°
• Cell volume: 3719 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0275
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No