Information card for entry 4127158

Structure parameters

• Formula: C42 H42 Br1.03 Cl0.97 N6 O4
• Calculated formula: C42 H42 Br1.0288 Cl0.9712 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: 7.591 ± 0.005 Å
• b: 8.81 ± 0.006 Å
• c: 14.596 ± 0.01 Å
• α: 97.483 ± 0.013°
• β: 96.098 ± 0.011°
• γ: 91.895 ± 0.009°
• Cell volume: 961.3 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0562
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No