Information card for entry 2228992

Structure parameters

• Chemical name: Bis(cyclohexylammonium) 2,2'-disulfanediyldibenzoate
• Formula: C26 H36 N2 O4 S2
• Calculated formula: C26 H36 N2 O4 S2
• SMILES: C(=O)(c1c(cccc1)SSc1c(C(=O)[O-])cccc1)[O-].C1(CCCCC1)[NH3+].C1(CCCCC1)[NH3+]
• Title of publication: Bis(cyclohexylammonium) 2,2'-disulfanediyldibenzoate
• Authors of publication: Wei, Xinting; Li, Jing; Yin, Handong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o319
• a: 11.6411 ± 0.0015 Å
• b: 11.6411 ± 0.0015 Å
• c: 20.105 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2724.5 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.1027
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes