Information card for entry 4127148

Structure parameters

• Formula: C40 H38 Cl2 N4 O4 S2
• Calculated formula: C39.9982 H38 Cl2 N4 O4 S2.0018
• 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: 7.542 ± 0.007 Å
• b: 8.625 ± 0.008 Å
• c: 14.89 ± 0.013 Å
• α: 97.722 ± 0.013°
• β: 97.118 ± 0.016°
• γ: 94.181 ± 0.014°
• Cell volume: 948.5 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.154
• Weighted residual factors for all reflections included in the refinement: 0.1635
• 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