Information card for entry 4127140

Structure parameters

• Formula: C20 H24 Cl2 N2 O5
• Calculated formula: C20 H24 Cl2 N2 O5
• SMILES: O.Clc1c(O)cccc1O.Clc1c(O)cccc1O.n1c(C)c(nc(c1C)C)C
• 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: 15.148 ± 0.005 Å
• b: 8.809 ± 0.003 Å
• c: 16.41 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2189.7 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No