Information card for entry 1566143

Structure parameters

• Formula: C14 H8 Cl2 O2
• Calculated formula: C14 H8 Cl2 O2
• SMILES: Clc1c2C(O)c3c(Cl)cccc3C(=O)c2ccc1
• Title of publication: 1,8,10-Trisubstituted anthracenyl hydrocarbons: Towards versatile scaffolds for multiple-H-bonded recognition arrays
• Authors of publication: Forensi, Silvia; Stopin, Antoine; de Leo, Federica; Wouters, Johan; Bonifazi, Davide
• Journal of publication: Tetrahedron
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 51
• Pages of publication: 131299
• a: 7.7477 ± 0.0002 Å
• b: 7.7582 ± 0.0002 Å
• c: 20.4902 ± 0.0005 Å
• α: 90°
• β: 108.504 ± 0.002°
• γ: 90°
• Cell volume: 1167.96 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0396
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No