Information card for entry 7121479

Structure parameters

• Formula: C21 H16 O9 S
• Calculated formula: C21 H16 O9 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: 5.9531 ± 0.0011 Å
• b: 12.597 ± 0.003 Å
• c: 14.559 ± 0.003 Å
• α: 72.156 ± 0.007°
• β: 88.823 ± 0.008°
• γ: 84.441 ± 0.008°
• Cell volume: 1034.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0655
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No