Information card for entry 4127143

Structure parameters

• Formula: C32 H32 Cl2 N2 O4
• Calculated formula: C32 H32 Cl2 N2 O4
• SMILES: c1ccccc1c1ccccc1.n1c(C)c(nc(c1C)C)C.Oc1c(Cl)c(ccc1)O.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: 8.448 ± 0.006 Å
• b: 20.265 ± 0.015 Å
• c: 8.531 ± 0.006 Å
• α: 90°
• β: 92.855 ± 0.009°
• γ: 90°
• Cell volume: 1458.7 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0836
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1662
• Weighted residual factors for all reflections included in the refinement: 0.1861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No