Information card for entry 4508794

Structure parameters

• Chemical name: 1,1'-binaphthyl-2,2'-dicarboxylic acid 1,4-dioxane hydroxonium clathrate
• Formula: C34 H40 O11
• Calculated formula: C34 H40 O11
• SMILES: c1(c(ccc2ccccc12)C(=O)O)c1c(ccc2ccccc12)C(=O)[O-].C1COCCO1.C1COCCO1.C1OCCOC1.[OH3+]
• Title of publication: Growth of Six Different Crystals of the Versatile Host Compound 1,1‘-Binaphthyl-2,2‘-dicarboxylic Acid from Solutions in 1,4-Dioxane
• Authors of publication: Izotova, Lidiya; Ibragimov, Bakhtiyar; Ashurov, Jamshid; Talipov, Samat; Weber, Edwin
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 11
• Pages of publication: 2523
• a: 10.684 ± 0.002 Å
• b: 11.685 ± 0.002 Å
• c: 13.972 ± 0.003 Å
• α: 71.22 ± 0.03°
• β: 79.32 ± 0.03°
• γ: 89.48 ± 0.03°
• Cell volume: 1620.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1427
• Residual factor for significantly intense reflections: 0.0811
• Weighted residual factors for significantly intense reflections: 0.1705
• Weighted residual factors for all reflections included in the refinement: 0.2111
• 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