Information card for entry 4503722

Structure parameters

• Formula: C63 H65 Cl3 O14
• Calculated formula: C63 H65 Cl3 O14
• SMILES: ClC(Cl)Cl.O(c1c2cccc1Cc1c(O)c(cc(O)c1)Cc1c(OC)c(ccc1)Cc1c(O)c(cc(O)c1)C2)C.O(c1c2cccc1Cc1c(O)c(cc(O)c1)Cc1c(OC)c(ccc1)Cc1c(O)c(cc(O)c1)C2)C.OC.OC
• Title of publication: Molecular Assembly of Distalp-H-Calix[4]dihydroquinone Units
• Authors of publication: Tedesco, Consiglia; Gregoli, Luisa; Immediata, Ivano; Gavuzzo, Enrico; Neri, Placido
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 10
• Pages of publication: 3700
• a: 15.215 ± 0.003 Å
• b: 17.423 ± 0.004 Å
• c: 20.995 ± 0.003 Å
• α: 90°
• β: 94.609 ± 0.012°
• γ: 90°
• Cell volume: 5547.6 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1986
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.306
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No