Information card for entry 1566139

Structure parameters

• Formula: C22 H16 Cl2 O4
• Calculated formula: C22 H16 Cl2 O4
• SMILES: c1(cccc2C(c3cccc(c3C(=O)c12)Cl)(c1cc(cc(c1)OC)OC)O)Cl
• 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: 7.3773 ± 0.0008 Å
• b: 20.523 ± 0.003 Å
• c: 12.5623 ± 0.0019 Å
• α: 90°
• β: 102.694 ± 0.014°
• γ: 90°
• Cell volume: 1855.5 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1134
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No