Information card for entry 4127155

Structure parameters

• Formula: C43.63 H46.88 Cl0.37 N6 O4
• Calculated formula: C43.6268 H46.8804 Cl0.3732 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: 7.578 ± 0.005 Å
• b: 8.815 ± 0.006 Å
• c: 14.496 ± 0.01 Å
• α: 96.635 ± 0.008°
• β: 94.539 ± 0.013°
• γ: 91.885 ± 0.012°
• Cell volume: 958 ± 1.1 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: 0.0732
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.175
• Weighted residual factors for all reflections included in the refinement: 0.1873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No