Information card for entry 7009783

Structure parameters

• Formula: C44 H47 N O14
• Calculated formula: C44 H47 N O14
• SMILES: c12cc(cc(c1OCC(=O)OCC)Cc1cccc(c1OCC(=O)OCC)Cc1cccc(c1OCC(=O)OCC)Cc1cccc(c1OCC(=O)OCC)C2)N(=O)=O
• Title of publication: Alkali metal cation cooperative anion recognition by heteroditopic bis(calix[4]arene) rhenium(I) bipyridyl and ferrocene receptor molecules
• Authors of publication: Cooper, James B.; Drew, Michael G. B.; Beer, Paul D.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 16
• Pages of publication: 2721
• a: 14.868 ± 0.017 Å
• b: 14.587 ± 0.018 Å
• c: 20.29 ± 0.02 Å
• α: 90°
• β: 110.322 ± 0.01°
• γ: 90°
• Cell volume: 4127 ± 8 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: 0.2285
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.2219
• Weighted residual factors for all reflections included in the refinement: 0.2906
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No