Information card for entry 7121476

Structure parameters

• Formula: C14 H12 O8 S
• Calculated formula: C14 H12 O8 S
• Title of publication: Model molecules to classify CHO hydrogen-bonds.
• Authors of publication: Vibhute, Amol M.; Deva Priyakumar, U.; Ravi, Arthi; Sureshan, Kana M.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 36
• Pages of publication: 4629 - 4632
• a: 6.2082 ± 0.0008 Å
• b: 7.2693 ± 0.0012 Å
• c: 16.148 ± 0.002 Å
• α: 93.364 ± 0.012°
• β: 96.808 ± 0.011°
• γ: 109.758 ± 0.014°
• Cell volume: 677.2 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No