Information card for entry 4127145

Structure parameters

• Formula: C30 H27 Cl N2 O2
• Calculated formula: C30 H27 Cl N2 O2
• SMILES: c1cc2ccc3cccc4ccc(c1)c2c34.n1c(C)c(nc(c1C)C)C.Clc1c(O)cccc1O
• 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: 7.827 ± 0.004 Å
• b: 24.98 ± 0.012 Å
• c: 12.481 ± 0.006 Å
• α: 90°
• β: 91.576 ± 0.005°
• γ: 90°
• Cell volume: 2439 ± 2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.119
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.1942
• Weighted residual factors for all reflections included in the refinement: 0.2284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.213
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No