Information card for entry 7155595

Structure parameters

• Formula: C35 H47 N2 O13
• Calculated formula: C35 H47 N2 O13
• Title of publication: Synthetic water soluble di-/tritopic molecular receptors exhibiting Ca2+/Mg2+ exchange
• Authors of publication: Lavie-Cambot, Aurélie; Tron, Arnaud; Ducrot, Aurelien; Castet, Frederic; Kauffmann, Brice; Beauté, Louis; Allouchi, Hassan; Pozzo, Jean-Luc; Bonnet, Célia; McClenaghan, Nathan D.
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 12.0268 ± 0.0004 Å
• b: 13.3697 ± 0.0006 Å
• c: 13.7604 ± 0.0005 Å
• α: 105.516 ± 0.003°
• β: 103.403 ± 0.003°
• γ: 112.129 ± 0.004°
• Cell volume: 1832.72 ± 0.16 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No