Information card for entry 7127334

Structure parameters

• Formula: C9.6 H19.5 O18 S3 Sm
• Calculated formula: C9.6 H20.15 O18 S3 Sm
• Title of publication: Novel keto-enol tautomerism in 1,3,5-trihydroxybenzene systems.
• Authors of publication: Ruaysap, Makabodee; Kennedy, Stuart R.; Mayhan, Collin M.; Kelley, Steven P.; Kumari, Harshita; Deakyne, Carol A.; Atwood, Jerry L.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 85
• Pages of publication: 12985 - 12988
• a: 8.9342 ± 0.0015 Å
• b: 8.8762 ± 0.0015 Å
• c: 25.291 ± 0.004 Å
• α: 90°
• β: 90.34 ± 0.002°
• γ: 90°
• Cell volume: 2005.6 ± 0.6 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.254
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No