Information card for entry 2220423

Structure parameters

• Chemical name: Tetrakis{2,4-bis[(1-oxo-2-pyridyl)sulfanylmethyl]mesitylene} 11.5-hydrate acetone hemisolvate
• Formula: C85.5 H114 N8 O20 S8
• Calculated formula: C85.5 H114 N8 O20 S8
• Title of publication: Tetrakis{2,4-bis[(1-oxo-2-pyridyl)sulfanylmethyl]mesitylene} acetone hemisolvate 11.5-hydrate
• Authors of publication: Ravindran Durai Nayagam, B.; Jebas, Samuel Robinson; Selvarathy Grace, P.; Schollmeyer, Dieter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o129 - o130
• a: 19.1229 ± 0.0012 Å
• b: 28.3879 ± 0.0019 Å
• c: 17.3819 ± 0.0011 Å
• α: 90°
• β: 102.808 ± 0.002°
• γ: 90°
• Cell volume: 9201.1 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1804
• Residual factor for significantly intense reflections: 0.0937
• Weighted residual factors for significantly intense reflections: 0.2657
• Weighted residual factors for all reflections included in the refinement: 0.3295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes