Information card for entry 4127151

Structure parameters

• Formula: C43.02 H45.06 Cl0.98 N6 O4
• Calculated formula: C43.0196 H45.0588 Cl0.9804 N6 O4
• 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: 7.555 ± 0.006 Å
• b: 8.801 ± 0.007 Å
• c: 14.445 ± 0.012 Å
• α: 96.914 ± 0.009°
• β: 94.745 ± 0.013°
• γ: 91.997 ± 0.013°
• Cell volume: 949.2 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0981
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.2021
• Weighted residual factors for all reflections included in the refinement: 0.2165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.224
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No