Information card for entry 4127142

Structure parameters

• Formula: C28 H28 Cl2 N2 O4 S2
• Calculated formula: C28 H28 Cl2 N2 O4 S2
• SMILES: c1(c(O)cccc1O)Cl.c1(nc(C)c(nc1C)C)C.s1cccc1c1sccc1.c1(c(cccc1O)O)Cl
• 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: 8.082 ± 0.009 Å
• b: 21.71 ± 0.02 Å
• c: 11.352 ± 0.009 Å
• α: 90°
• β: 134.41 ± 0.05°
• γ: 90°
• Cell volume: 1423 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1144
• Residual factor for significantly intense reflections: 0.0995
• Weighted residual factors for significantly intense reflections: 0.2777
• Weighted residual factors for all reflections included in the refinement: 0.2876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No