Information card for entry 7153274

Structure parameters

• Common name: bis(bis(2-methoxy-3-methyl-naphthyl)-isophthalate) bis(acetone) solvate
• Formula: C70 H60 O14
• Calculated formula: C70 H60 O14
• SMILES: C1(=O)c2cc(ccc2)C(=O)OCc2cc3ccccc3c(c2OC)c2c3ccccc3cc(c2OC)COC(=O)c2cc(ccc2)C(=O)OCc2cc3ccccc3c(c2OC)c2c3ccccc3cc(c2OC)CO1.CC(=O)C.CC(=O)C
• Title of publication: Structurally-variable, rigid and optically-active D2 and D3 macrocycles possessing recognition properties towards C60.
• Authors of publication: Coluccini, Carmine; Dondi, Daniele; Caricato, Marco; Taglietti, Angelo; Boiocchi, Massimo; Pasini, Dario
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 7
• Pages of publication: 1640 - 1649
• a: 10.423 ± 0.002 Å
• b: 10.23 ± 0.003 Å
• c: 27.358 ± 0.006 Å
• α: 90°
• β: 93.5 ± 0.02°
• γ: 90°
• Cell volume: 2911.7 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.147
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1588
• Weighted residual factors for all reflections included in the refinement: 0.198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No