Information card for entry 4127144

Structure parameters

• Formula: C28 H27 Cl N2 O2
• Calculated formula: C28 H27 Cl N2 O2
• SMILES: Clc1c(O)cccc1O.n1c(c(nc(c1C)C)C)C.c12cc3c(cc1cccc2)cccc3
• 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: 7.613 ± 0.005 Å
• b: 24.219 ± 0.017 Å
• c: 13.079 ± 0.009 Å
• α: 90°
• β: 92.27 ± 0.011°
• γ: 90°
• Cell volume: 2410 ± 3 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: 0.1097
• Residual factor for significantly intense reflections: 0.0992
• Weighted residual factors for significantly intense reflections: 0.2655
• Weighted residual factors for all reflections included in the refinement: 0.284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No