Information card for entry 4127164

Structure parameters

• Formula: C20.47 H15 Cl0.53 O6
• Calculated formula: C20.4715 H15 Cl0.5285 O6
• Title of publication: Six-component Molecular Solids, ABC[D1-(x+y)ExFy]2.
• Authors of publication: Paul, Mithun; Chakraborty, Shaunak; Desiraju, Gautam R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 9.113 ± 0.008 Å
• b: 11.693 ± 0.01 Å
• c: 18.208 ± 0.016 Å
• α: 90°
• β: 92.232 ± 0.013°
• γ: 90°
• Cell volume: 1939 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0989
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.2037
• Weighted residual factors for all reflections included in the refinement: 0.2189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No